|
|
|
|
Z.Kisiel,
"The Millimeter-Wave Rotational Spectrum of Chlorobenzene: Analysis of
Centrifugal Distortion and of Conditions for Oblate-Type Bandhead
Formation",
J.Mol.Spectrosc. 144, 381-388 (1990). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
35Cl ground state |
ASF |
RES |
|
|
37Cl ground state |
|
|
|
|
|
|
|
|
|
Z.Kisiel, P.W.Fowler, A.C.Legon,
"Rotational spectrum, structure, and chlorine nuclear quadrupole tensor of the vinyl fluoride-HCl dimer",
J.Chem.Phys. 93, 3054-3062 (1990). [doi] |
|
|
|
|
|
Q2S |
RES |
|
|
CH2CHF...H35Cl: input and results files for the Q2FIT
program. The deviations on fitted parameters are slightly higher
than in Table II of the paper due to a bug in the program, only
eliminated in 2001.
|
PAR |
LIN |
RES |
|
CH2CHF...H35Cl: the same fit as above in the form of input files for SPFIT and results reformatted with PIFORM. The numerical values of the fitted parameters and their uncertainties are identical.
This is a small data set so the differences between the use of the total
number of lines and of the degrees of freedom between programs become
apparent. Thus deviations of fit in the two outputs are in the ratio 1.777/1.681=sqrt(95/85)
|
PAR |
LIN |
RES |
|
CH2CHF...H37Cl |
PAR |
LIN |
RES |
|
CH2CHF...D35Cl |
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski,
"The millimeter-wave rotational spectrum of chloroacetonitrile",
J.Mol.Spectrosc. 158, 318-327 (1993). [doi] |
|
|
|
|
|
ASF
|
RES
|
|
|
H235ClCCN
ground
state,
S-reduction
|
ASF |
RES |
|
|
H237ClCCN
ground
state,
S-reduction |
|
|
|
|
|
|
|
|
|
Z.Kisiel and L.Pszczolkowski,
"The millimeter-wave rotational spectrum of 2-chloroacrylonitrile",
J.Mol.Spectrosc. 166, 32-40 (1994). [doi] |
|
|
|
|
|
ASF
|
RES
|
|
|
H2ClCC35ClCN
ground
state, as in Tables I and III
|
ASF
|
RES
|
|
|
H2ClCC37ClCN
ground
state, as in Tables II and III
|
ASF
|
RES
|
|
|
H2ClCC35ClCN
v10=1, as in Table IV
|
ASF
|
RES
|
|
|
H2ClCC35ClCN
v11=1 |
ASF
|
RES
|
|
|
H2ClCC35ClCN
v11=2 |
ASF
|
RES
|
|
|
H2ClCC35ClCN
v15=1 |
|
|
|
|
|
|
|
|
|
Z.Kisiel and L.Pszczolkowski,
"Nuclear quadrupole coupling
in 2-chloroacrylonitrile: inertial and principal quadrupole tensor
components for Cl and N",
J.Mol.Spectrosc. 184, 215-220
(1997). [doi] |
|
|
|
|
|
PAR
|
LIN
|
RES
|
|
H2ClCC35ClCN
ground
state
hyperfine
structure, Fit II, Table 2. Note the perturbation enhanced precision in χab for the nitrogen nucleus.
|
PAR
|
LIN
|
RES
|
|
H2ClCC37ClCN
ground
state
hyperfine
structure, Fit II, Table 2
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, G.Cazzoli,
and G.Cotti,
"The millimeter-wave rotational spectrum and Coriolis
interaction in the two lowest excited vibrational states of CHClF2",
J.Mol.Spectrosc. 173, 477-487 (1995). [doi] |
|
|
|
|
|
PAR |
LIN
|
RES
|
|
CHF235Cl
(v6=1,v9=1) Coriolis coupled pair in a two state
declaration containing only the MMW data
|
|
|
Notes:
|
|
A fit with
added FTIR data was published in I.Merke et al., J.Mol.Spectrosc.
173,
463-476 (1995), but there were some misprints, which were corrected in
J.Mol.Spectrosc. 184, 150-155 (1997) |
|
|
|
|
|
|
|
|
|
G.Klatt, G.Graner, S.Klee, G.Mellau,
Z.Kisiel, L.Pszczolkowski, J.L.Alonso, and J.C.Lopez,
"Analysis of the
high-resolution FT-IR and millimeter-wave spectra of the v5=1
state
of
CHF2Cl",
J.Mol.Spectrosc. 178,
108-112 (1996). [doi] |
|
|
|
|
|
PAR |
LIN
|
RES
|
|
CHF235Cl
v5=1 in a two state declaration
with the (fixed) ground state, using MMW and FTIR data.
|
|
|
Notes:
|
|
These files
may not be the final data as published but are fairly close to that
data set. |
|
|
|
|
|
|
|
|
|
Z.Kisiel, J.L.Alonso, S.Blanco,
G.Cazzoli, J.M.Colmont, G.Cotti, G.Graner, J.C.Lopez, I.Merke, and
L.Pszczolkowski,
"Spectroscopic constants for HCFC-22 from rotational
and high-resolution vibration spectra: CHF237Cl
and 13CHF235Cl isotopomers",
J.Mol.Spectrosc. 184, 150-155 (1997). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
CHF237Cl
ground
state
|
ASF |
RES |
|
|
13CHF235Cl
ground
state
|
PAR |
LIN |
RES |
|
CHF237Cl
(v6=1,v9=1) Coriolis coupled pair in a three
state declaration
inclusive of the (fixed) ground state
|
|
|
Notes: |
|
Data set combining MMW and
FTIR measurements
|
|
|
|
|
|
|
|
|
|
Z.Kisiel and L.Pszczolkowski,
"The
high-frequency rotational spectrum of 1,1-dichloroethylene",
Z.Naturforsch. 50A, 347-351 (1995). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
H2CC35Cl2 ground state |
ASF |
RES |
|
|
H2CC37Cl35Cl ground state |
|
|
|
|
|
|
|
|
|
Z.Kisiel and L.Pszczolkowski,
"Assignment and analysis of the mm-wave rotational spectrum of
trichloroethylene: observation of a new, extended b.R-band and
an overview of high-J, R-type bands",
J.Mol.Spectrosc. 177, 125-137 (1996). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
ground state of the parent
isotopic species 35Cl2C=C35ClH
|
ASF |
RES |
|
|
ground state of 1-37Clc-trichloroethylene (c is relative to H)
|
ASF |
RES |
|
|
ground state of 1-37Clt-trichloroethylene (t is relative to H) |
ASF |
RES |
|
|
ground state of 2-37Cl-trichloroethylene |
ASF
|
RES
|
|
|
ground state of 1-37Clc,1-37Clt-trichloroethylene |
ASF
|
RES
|
|
|
ground state of 1-37Clc,2-37Cl-trichloroethylene (35Cl is t is relative to H)
|
ASF
|
RES
|
|
|
ground state of 1-37Clt,2-37Cl-trichloroethylene (35Cl is c is relative to H) |
ASF
|
RES
|
|
|
v12=1
of
the
parent
isotopic
species |
ASF
|
RES
|
|
|
v8=1
of
the
parent
isotopic
species |
ASF
|
RES
|
|
|
v9=1
of
the
parent
isotopic
species |
ASF
|
RES
|
|
|
v9=2
of
the
parent
isotopic
species |
|
|
|
|
|
|
|
|
|
Z.Kisiel, E.Bialkowska-Jaworska, and
L.Pszczolkowski,
"Nuclear quadrupole coupling in Cl2C=CHCl
and Cl2C=CH2; "Evidence for systematic
differences in orientation between internuclear and field gradient axes
for terminal quadrupolar nuclei",
J.Chem.Phys. 109,
10263-10272 (1998). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Cl2C=CHCl:
triple
35Cl hyperfine coupling |
PAR |
LIN |
RES |
|
Cl2C=CH2: double 35Cl hyperfine coupling |
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, W.Caminati,
and P.G.Favero,
"First assignment of the rotational spectrum of a
molecule containing two iodine nuclei: spectroscopic constants and
structure of CH2I2",
J.Chem.Phys. 105,
1778-1785
(1996). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
CH2I2
ground state, fit to hyperfine-free transitions
|
PAR |
LIN
|
RES
|
|
CH2I2
ground state, fit to hyperfine components
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, L.B.Favero,
and W.Caminati,
"Rotational spectrum of CD2I2 An isotopomer of the first molecule containing two
iodine nuclei investigated by microwave spectroscopy",
J.Mol.Spectrosc. 189, 283-290 (1998). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
CD2I2
ground state, fit to hyperfine-free transitions |
PAR
|
LIN
|
RES
|
|
CD2I2
ground state, fit to hyperfine components |
|
|
|
|
|
|
|
|
|
Z.Kisiel, E.Bialkowska-Jaworska,
L.Pszczolkowski,
"The <ICI bending satellites in the millimeter-wave
rotational spectra of CH2I2 and CD2I2",
J.Mol.Spectrosc. 199, 5-12 (2000). [doi] |
|
|
|
|
|
ASF
|
RES
|
|
|
CH2I2
ground state, S-reduction, as in Table 3 |
ASF
|
RES
|
|
|
CH2I2
v4=1 |
ASF
|
RES
|
|
|
CH2I2
v4=2 |
ASF
|
RES
|
|
|
CH2I2
v4=3 |
ASF
|
RES
|
|
|
CH2I2
v4=4 |
ASF
|
RES
|
|
|
CD2I2
ground state, S-reduction, as in Table 4
|
ASF
|
RES
|
|
|
CD2I2
v4=1 |
ASF
|
RES
|
|
|
CD2I2
v4=2 |
ASF
|
RES
|
|
|
CD2I2
v4=3 |
ASF
|
RES
|
|
|
CD2I2
v4=4 |
|
|
|
|
|
|
|
|
|
Z.Kisiel, E.Bialkowska-Jaworska,
L.Pszczolkowski,
"The mm-wave rotational spectrum of CBrClF2 (halon BCF): observation of a new R-type band and
generalization of conditions for oblate-type band formation",
J.Mol.Spectrosc. 177, 240-250 (1996). [doi] |
|
|
|
|
|
ASF
|
RES
|
|
|
C79Br35ClF2 ground state, S-reduction
|
ASF |
RES |
|
|
C81Br35ClF2 ground state, S-reduction |
ASF |
RES |
|
|
C79Br37ClF2 ground state, S-reduction |
ASF |
RES |
|
|
C81Br37ClF2 ground state, S-reduction |
|
|
|
|
|
|
|
|
|
Z.Kisiel, E.Bialkowska-Jaworska,
L.Pszczolkowski,
"The rotational spectrum of CBrClF2 (halon BCF); II. The lowest excited vibrational states and
nuclear quadrupole coupling tensors",
J.Mol.Spectrosc. 185, 71-78 (1997). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
C79Br35ClF2, (v9=1,v5=1)
Coriolis
coupling,
S-reduction
|
PAR |
LIN |
RES |
|
C81Br35ClF2, (v9=1,v5=1)
Coriolis
coupling,
S-reduction |
PAR
|
LIN
|
RES
|
|
C79Br35ClF2
ground state, 79Br+35Cl
hyperfine coupling
|
PAR |
LIN |
RES |
|
C81Br35ClF2
ground state, 81Br+35Cl
hyperfine coupling |
|
|
|
|
|
|
|
|
|
Z.Kisiel, J.Kosarzewski, and L.Pszczolkowski,
"Nuclear
quadrupole coupling tensor of CH2Cl2: Comparison
of quadrupolar and structural angles in methylene halides",
Acta
Physica Polonica A 92, 507-516 (1997). [doi]
|
|
|
|
|
|
PAR
|
LIN
|
RES
|
|
CH235Cl2
ground state hyperfine structure in supersonic expansion
|
|
|
|
|
|
|
|
|
|
Z.Kisiel and L.Pszczolkowski,
"Millimeter wave rotational spectra of the 37Cl species of
1,1,1-trichloroethane",
J.Mol.Spectrosc. 181, 48-55
(1997). [doi] |
|
|
|
|
|
ASF
|
RES
|
|
|
35Cl237ClCCH3
ground state III.r: ASFIT could fit the more conventional III.l
so that this fit differs in the signs of the off-diagonal
centrifugal distortion constants. Current ASFIT also catches some line
duplications missed in the original data set.
|
PAR |
LIN |
RES |
|
35Cl237ClCCH3
ground state III.l: reproduced with SPFIT after automatic conversion from ASFIT data and proper treatment of blends.
|
ASF
|
RES
|
|
|
35Cl37Cl2CCH3
ground state, III.r
|
PAR |
LIN |
RES |
|
35Cl37Cl2CCH3
ground state, III.l |
SYM |
RES |
|
|
37Cl3CCH3
ground state: the data and results files for this symmetric top species are for the SYMF program
|
|
|
|
|
|
|
|
|
|
L.Dore and Z.Kisiel,
"Nuclear
quadrupole coupling in 1,1,1-Trichloroethane: Inertial and principal
tensors for 35Cl and 37Cl",
J.Mol.Spectrosc. 189, 228-234 (1998). [doi] |
|
|
|
|
|
PAR
|
LIN
|
RES
|
|
35Cl3CCH3
ground state hyperfine structure |
PAR
|
LIN
|
RES
|
|
35Cl237ClCCH3
ground state hyperfine structure
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, G.Cazzoli, L.Dore,
"Strong Coriolis coupling between v5 and v14 states of CH3CCl3 studied by millimeter-wave spectroscopy",
J.Mol.Spectrosc. 251, 235-240 (2008). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Coupling between the lowest E-symmetry and A-symmetry vibrational states in an oblate molecule using a three-state declaration
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, P.W.Fowler, A.C.Legon,
"Rotational spectrum of 14N2...H35Cl and 14N2...H37Cl:
electric
field gradients at the nitrogen nuclei",
Chem.Phys.Lett. 276, 202-299 (1997). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
14N2...H35Cl:
hyperfine
structure from three quadrupolar nuclei
|
CAT |
|
|
|
|
PAR |
LIN |
RES |
|
14N2...H37Cl
|
CAT |
|
|
|
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski,
"Rotational spectrum and spectroscopic constants of 36Ar...H35Cl and 40Ar...HCl",
Chem.Phys.Lett. 291, 190-196 (1998). [doi] |
|
|
|
|
|
PAR
|
LIN
|
RES
|
|
40Ar...H35Cl (it appears that in Table 2 the rms value was reported instead of σfit)
|
PAR
|
LIN
|
RES
|
|
40Ar...H37Cl
|
PAR
|
LIN
|
RES
|
|
36Ar...H35Cl
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, J.C.Lopez,
J.L.Alonso, A.Maris, and W.Caminati,
"Investigation of the rotational
spectrum of pyrimidine from 3 to 337 GHz: Molecular structure, nuclear
quadrupole coupling, and vibrational satellites",
J.Mol.Spectrosc. 195, 332-339 (1999). [doi] |
|
|
|
|
|
PAR
|
LIN |
RES |
|
Ground state double
nitrogen hyperfine
structure
|
PAR |
LIN |
RES |
|
Ground state, A,I.r fit using SPFIT
|
ASF
|
RES
|
|
|
Ground state, A,I.r fit using ASFIT.
The two fits above allow various intercomparisons on how a given problem
is declared in these two schemes. Also note the presence of the various
subtleties concerning the listed deviations, as discussed in the crib-sheet.
|
PAR |
LIN |
RES |
|
Ground state, S,III.l fit |
ASF
|
RES
|
|
|
Satellite A, S,IIIr (note that this is NOT
III.l as it differs in
the sign of d1)
|
ASF |
RES |
|
|
Satellite B, S,IIIr |
ASF |
RES |
|
|
Satellite C, S,IIIr |
PAR |
LIN |
RES |
|
13C(2) species, ground state, S, III.l |
PAR |
LIN |
RES |
|
13C(4) species, ground state, S, III.l
|
PAR |
LIN |
RES |
|
13C(5) species, ground state, S, III.l
|
PAR |
LIN |
RES |
|
15N species, ground state, S, III.l
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, E.Bialkowska-Jaworska, L.Pszczolkowski, A.Milet, C.Struniewicz, R.Moszynski, J.Sadlej,
"Structure and properties of the weakly bound cluster (H2O)2HCl observed by rotational spectroscopy",
J.Chem.Phys. 112, 5767-5776 (2000). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
The W state (ground state) for the parent species
|
PAR |
LIN |
RES |
|
The S state for the parent species |
PAR |
LIN |
RES |
|
The W state (ground state) for the 37Cl species |
PAR |
LIN |
RES |
|
The S state for the 37Cl species |
|
|
|
|
|
|
|
|
|
Z.Kisiel, J.Kosarzewski, B.A.Pietrewicz, L.Pszczolkowski,
"Electric dipole moments of the cyclic trimers (H2O)2HCl and (H2O)2HBr from Stark effects in their rotational spectra",
Chem.Phys.Lett. 325, 523-530 (2000). [doi] |
|
|
|
|
|
QS |
RES |
|
|
Dipole moment determination for (H2O)2H35Cl |
QS |
RES |
|
|
Dipole moment determination for (H2O)2H79Br
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, B.A.Pietrewicz, O.Desyatnyk, L.Pszczolkowski, I.Struniewicz, J.Sadlej,
"Structure and properties of the weakly bound cyclic trimer (H2O)2HBr observed by rotational spectroscopy",
J.Chem.Phys. 119, 5907-5917 (2003). [doi] |
|
|
|
|
|
|
|
|
|
Table I: |
PAR |
LIN |
RES |
|
W' substate of (H2O)2H79Br |
PAR |
LIN |
RES |
|
W substate of (H2O)2H79Br |
PAR |
LIN |
RES |
|
S' substate of (H2O)2H79Br |
PAR |
LIN |
RES |
|
S substate of (H2O)2H79Br |
PAR |
LIN |
RES |
|
W substate of (H2O)2H81Br |
PAR |
LIN |
RES |
|
S substate of (H2O)2H81Br |
|
|
|
|
Table II: |
PAR |
LIN |
RES |
|
S substate of (H216O-D16OH)H79Br |
PAR |
LIN |
RES |
|
S substate of (H216O-H18OH)H79Br |
PAR |
LIN |
RES |
|
S substate of (H216O-H18OH)H81Br |
PAR |
LIN |
RES |
|
S substate of (H218O-H16OH)H79Br |
PAR |
LIN |
RES |
|
S substate of (H218O-H16OH)H81Br |
|
|
|
|
Table III: |
PAR |
LIN |
RES |
|
W substate of (H216O-D16OH)H79Br |
PAR |
LIN |
RES |
|
W substate of (H216O-H18OH)H79Br |
PAR |
LIN |
RES |
|
W substate of (H216O-H18OH)H81Br |
PAR |
LIN |
RES |
|
W substate of (H218O-H16OH)H79Br |
PAR |
LIN |
RES |
|
W substate of (H218O-H16OH)H81Br |
|
|
|
|
Structure and dipole: |
STF
|
OUT
|
|
|
Fit of the least-squares r0 geometry (input and output for STRFIT)
|
STF
|
OUT
|
|
|
Fit of the least-squares rz geometry (input and output for STRFIT)
|
STF |
OUT |
|
|
Fit of the least-squares rm(1L) geometry (input and output for STRFIT) |
QS |
RES |
|
|
Dipole moment determination with QSTARK for the S substate of (H2O)2H79Br |
|
|
|
|
|
|
|
|
|
Z.Kisiel, B.A.Pietrewicz, L.Pszczolkowski,
"The experimental electric dipole moments of the ArnHX van der Waals clusters",
Chem.Phys.Lett. 333, 381-386 (2001). [doi] |
|
|
|
|
|
|
|
|
|
Ar2...HF: |
PAR |
LIN |
RES |
|
Refit of the literature data with SPFIT in order to derive parameter values to be used in the dipole determination
|
ASF |
RES |
|
|
Refit as above but with ASFIT in an early demonstration of the equivalence of the two programs
|
QS |
RES |
|
|
Dipole moment determination with QSTARK |
|
|
|
|
Ar3...HF: |
QS
|
RES
|
|
|
Dipole moment determination with QSTARK |
|
|
|
|
Ar2...H35Cl: |
PAR
|
LIN
|
RES
|
|
Refit of the literature data for parameter values to be used in the dipole determination |
QS
|
RES
|
|
|
Dipole moment determination with QSTARK |
|
|
|
|
Ar3...H35Cl: |
QS
|
RES
|
|
|
Dipole moment determination with QSTARK
|
|
|
|
|
Ar2...H79Br: |
PAR
|
LIN
|
RES
|
|
Derivation of parameter values to be used in the dipole determination (prior to a separate publication on Ar2HBr)
|
QS
|
RES
|
|
|
Dipole moment determination with QSTARK |
|
|
|
|
|
|
|
|
|
Z.Kisiel, E.Bialkowska-Jaworska, O.Desyatnyk, B.A.Pietrewicz and L.Pszczolkowski,
"The Gas-Phase Electric Dipole Moments of the Symmetric Top Tertiary Butyl Molecules tBuX, X= F, Cl, Br, I, CN, and NC",
J. Mol. Spectrosc. 208, 113-120 (2001). [doi] |
|
|
|
|
|
|
|
|
|
Tertiary Butyl Fluoride: |
SYM |
RES |
|
|
Ground state refit with the SYMF program |
PAR |
LIN |
RES |
|
Equivalent fit to the above with SPFIT |
QS |
RES |
|
|
Dipole moment determination with QSTARK |
|
|
|
|
Tertiary Butyl Chloride: |
PAR |
LIN |
RES |
|
Refit of literature data for (CH3)3C35Cl
|
QS |
RES |
|
|
Dipole moment determination with QSTARK
|
|
|
|
|
Tertiary Butyl Bromide: |
QS |
RES |
|
|
Refit of the available field free data for (CH3)3C79Br to determine splitting parameters
|
QS |
RES |
|
|
Dipole moment determination for (CH3)3C79Br |
QS |
RES |
|
|
Refit of the available field free data for (CH3)3C81Br to determine splitting parameters |
QS |
RES |
|
|
Dipole moment determination for (CH3)3C81Br |
|
|
|
|
Tertiary Butyl Iodide: |
PAR |
LIN |
RES |
|
Refit of field free data to determine splitting parameters |
QS |
RES |
|
|
Dipole moment determination |
|
|
|
|
Tertiary Butyl Cyanide: |
PAR |
LIN |
RES |
|
Redetermination of the hyperfine splitting constant for use in the dipole determination
|
QS |
RES |
|
|
Dipole moment determination |
|
|
|
|
Tertiary Butyl Isocyanide: |
PAR |
LIN |
RES |
|
Redetermination of the hyperfine splitting constant for use in the dipole determination |
QS |
RES |
|
|
Dipole moment determination from the K=0 transitions
|
QS |
RES |
|
|
Dipole moment determination from the K=1 transitions (after a separate low field calibration)
|
|
|
|
|
Calibration of Stark electrode separation (Ar carrier gas): |
QS |
RES |
|
|
Calibration with methyl cyanide
|
QS |
RES |
|
|
Calibration with methyl iodide
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, B.A.Pietrewicz and L.Pszczolkowski,
"The observation and characterization by rotational spectroscopy of the weakly bound dimer Ar2HBr",
J. Chem. Phys. 117, 8248-8255 (2002). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
The ground state of 40Ar2H79Br |
PAR |
LIN |
RES |
|
The ground state of 40Ar2H81Br |
QS |
RES |
|
|
Dipole moment determination for 40Ar2H79Br with QSTARK (cited back to and numerically identical with the earlier paper, but here is a differently constructed QS file)
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, B.A.Pietrewicz and L.Pszczolkowski,
"Rotational Spectrum of the Most Abundant Isotopomers of the Van der Waals Dimer N2...HBr",
Acta
Physica Polonica A 101, 231-242 (2002). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
14N2...H79Br |
PAR |
LIN |
RES |
|
14N2...H81Br |
|
|
Notes: |
|
The 3σ cutoff was used in order to derive
reliable values for the limited number of relevant spectroscopic
parameters. This resulted in rejection of a significant number of
confidently measured lines from the fits and the reason for that has not
yet been rationalised.
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, O.Desyatnyk, E.Bialkowska-Jaworska and L.Pszczolkowski,
"The structure and electric dipole moment of camphor determined by rotational spectroscopy",
Phys. Chem. Chem. Phys. 5, 820-826 (2003). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
The ground state of the parent isotopologue (FTMW+MMW data)
|
ASF |
RES |
|
|
13C1 isotopologue
|
ASF |
RES |
|
|
13C2 isotopologue |
ASF |
RES |
|
|
13C3 isotopologue |
ASF |
RES |
|
|
13C4 isotopologue |
ASF |
RES |
|
|
13C5 isotopologue |
ASF |
RES |
|
|
13C6 isotopologue |
ASF |
RES |
|
|
13C7 isotopologue |
ASF |
RES |
|
|
13C8 isotopologue |
ASF |
RES |
|
|
13C9 isotopologue |
ASF |
RES |
|
|
13C10 isotopologue |
ASF |
RES |
|
|
18O isotopologue |
QS |
RES |
|
|
Dipole moment determination: the data and results files for QSTARK |
KRA |
OUT |
|
|
Substitution Cartesian coordinates (input and output for KRA)
|
EVA |
OUT |
|
|
Substitution internals (input and output for EVAL)
|
STF |
OUT |
|
|
Fit of the least-squares r0 geometry (input and output for STRFIT)
|
STF |
OUT |
|
|
Fit of the least-squares rm(1) geometry (input and output for STRFIT) |
|
|
|
|
|
|
|
|
|
Z.Kisiel, O.Desyatnyk, L.Pszczolkowski, S.B.Charnley, P.Ehrenfreund,
"Rotational spectra of quinoline and of isoquinoline: spectroscopic constants and electric dipole moments",
J.Mol.Spectrosc. 217, 115-122 (2003). [doi] |
|
|
|
|
|
|
|
|
|
Quinoline: |
ASF |
RES |
|
|
Fit to hyperfine unresolved lines (MMW and reduced FTMW)
|
PAR |
LIN |
RES |
|
Fit to hyperfine resolved FTMW measurements
|
QS |
RES |
|
|
Dipole moment determination (data and results files for QSTARK)
|
|
|
|
|
Isoquinoline: |
ASF |
RES |
|
|
Fit to hyperfine unresolved lines (MMW and reduced FTMW) |
PAR |
LIN |
RES |
|
Fit to hyperfine resolved FTMW measurements |
QS |
RES |
|
|
Dipole moment determination (data and results files for QSTARK) |
|
|
|
|
|
|
|
|
|
O.Pirali, Z.Kisiel, M.Goubet, S.Gruet, M.A.Martin-Drumel, A.Cuisset, F.Hindle, G.Mouret,
"Rotational-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species",
J.Chem.Phys 142, 104310:1-11 (2015). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Fit I in the nomenclature of Table II = hyperfine removed frequencies only and fit of A,B,C for all states
|
PAR
|
LIN
|
RES
|
|
Fit II in the nomenclature of Table II = global fit
using hyperfine-resolved or hyperfine-free measurements as appropriate
with fit of A,B,C for all states |
PAR |
LIN |
RES |
|
Fit III in the nomenclature of Table II = hyperfine removed frequencies only and fit of linear combinations of A,B,C for the two excited vibrational states
|
PAR
|
LIN
|
RES
|
|
Fit IV in the nomenclature of Table II = global fit
using hyperfine-resolved or hyperfine-free measurements as appropriate
with it of linear combinations of A,B,C for the two excited vibrational states |
|
|
Notes:
|
|
1/ Search the results file for the string 'RMS' to jump to the block of
subset statistics, which is followed by the block of fitted parameters with
standard errors
2/ The LIN file contains lines in the order: supersonic expansion and
room temperature FTMW, MMW, synchrotron FTIR, selected additional MMW
implicated in the interstate perturbation
3/ Annotation 'maxpert' identifies the peak of an interstate resonance
4/ The LIN files for fits I and III are identical, as are the LIN files for fits II and IV.
5/ It appears that Table II, Fit II actually contains the non-hyperfine parameters from Fit I |
|
|
|
|
|
|
|
|
|
O.Desyatnyk, J.Kosarzewski, and Z.Kisiel,
"Observation and Properties of the van der Waals Dimer Ar...HCCCN Produced in Electrical Discharge",
Acta
Physica Polonica A 104, 415-424 (2003). [doi] |
|
|
|
|
|
PAR
|
LIN
|
RES
|
|
Cluster generated from discharge through acrylonitrile in Ar
|
|
|
|
|
|
|
|
|
|
I.Medvedev,
M.Winnewisser, F.C.De Lucia, E.Herbst, E.Yi, L.P.Leong, R.P.A.Bettens,
E.Bialkowska-Jaworska, O.Desyatnyk, L.Pszczolkowski, Z.Kisiel,
"The millimeter- and submillimeter-wave spectrum of the trans-trans conformer of diethyl ether (C2H5OC2H5)",
Astrophys. J. Suppl. Series 148, 593-597 (2003). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
Fit of collected data from several laboratories, as
specified in the data files and with parameters reported in Table 2 of
the paper
|
QS |
RES |
|
|
Dipole moment determination with QSTARK |
|
|
|
|
|
|
|
|
|
I.Medvedev, M.Winnewisser, F.C.De Lucia, E.Herbst, E.Bialkowska-Jaworska, L.Pszczolkowski, Z.Kisiel,
"The millimeter- and submillimeter-wave spectrum of the trans-gauche conformer of diethyl ether",
J.Mol.Spectrosc. 228, 314-328 (2004). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Fit to collected data for the ground state of the tg
conformer: transitions with 0.1 MHz uncertainty are from the Columbus
FASSST spectrometer, those with 0.05 MHz uncertainty are from the Warsaw
PLL spectrometer.
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, I.R.Medvedev, M.Winnewisser, F.C.De Lucia, E.Herbst,
"Rotational spectrum of trans-trans diethyl ether in the ground and three excited vibrational states",
J.Mol.Spectrosc. 233, 231-243 (2005). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
Ground state of the tt conformer with FASSST lines from a new spectrum with better frequency calibration.
|
PAR |
LIN |
RES |
|
Coriolis fit for v20=1↔ v39=1
|
ASF |
RES |
|
|
Effective fit for v12=1 |
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, G.Pietraperzia, M.Becucci, W.Caminati, R.Meyer,
"The anomeric effect in 1,3-benzodioxole: additional evidence from the rotational, vibration-rotation and rovibronic spectra",
Phys. Chem. Chem. Phys. 6, 5469-5475 (2004). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Fit of CMW and MMW pure rotation and vibration-rotation transitions, for a case with an inversion splitting of 8.6635280(4) cm-1.
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, E.Bialkowska-Jaworska, L.Pszczolkowski, H.Mader,
"Ground state rotational spectrum of toluene",
J.Mol.Spectrosc. 227, 109-113 (2004). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
Data and results files for Fit II in Table 1
|
|
|
|
|
|
|
|
|
|
V.V.Ilyushin, Z.Kisiel, L.Pszczolkowski, H.Mader, J.T.Hougen,
"A new torsionrotation fitting program for molecules with a sixfold barrier: Application to the microwave spectrum of toluene",
J.Mol.Spectrosc. 259, 26-38 (2010). [doi] |
|
|
|
|
|
INP |
OUT |
RES |
|
The input, the original and the reformatted output files for the RAM36 program.
|
|
|
|
|
|
|
|
|
|
V.V.Ilyushin, E.A. Alekseev, Z.Kisiel, L.Pszczolkowski,
"High-J rotational spectrum of toluene in |m| <= 3 torsional states",
J.Mol.Spectrosc. 339, 31-39 (2017). [doi] |
|
|
|
|
|
INP |
OUT |
RES |
|
The input file for the RAM36 program, the original output file and the output file reformatted with VIFORM. |
|
|
|
|
|
|
|
|
|
Z.Kisiel, E.Bialkowska-Jaworska, L.Pszczolkowski,
"The millimeter-wave rotational spectrum of fluorobenzene",
J.Mol.Spectrosc. 232, 47-54 (2005). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
The ground state of the parent species
|
ASF |
RES |
|
|
v11=1
|
ASF |
RES |
|
|
v11=2 |
PAR |
LIN |
RES |
|
v18b=1↔ v16a=1 coupled fit
|
ASF |
RES |
|
|
v16b=1 |
ASF |
RES |
|
|
v6a=1 |
ASF |
RES |
|
|
13C4 ground state |
|
|
|
|
|
|
|
|
|
Z.Kisiel, E.Bialkowska-Jaworska,
"Sextic centrifugal distortion in fluorobenzene and phenylacetylene from
cm-wave rotational spectroscopy",
J.Mol.Spectrosc. 359, 16-21 (2019). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
The ground state of the parent species of fluorobenzene combining legacy and new waveguide FTMW measurements
|
ASF |
RES |
|
|
The ground state of the parent species of phenylacetylene combining legacy and new measurements |
|
|
|
|
|
|
|
|
|
L.Pszczolkowski, E.Bialkowska-Jaworska, Z.Kisiel,
"The millimeter wave rotational spectrum of lactic acid",
J.Mol.Spectrosc. 234, 106-112 (2005). [doi] |
|
|
|
|
|
ASF
|
RES
|
|
|
The ground state
|
ASF
|
RES
|
|
|
v30=1 |
ASF
|
RES
|
|
|
v30=2 |
ASF
|
RES
|
|
|
v30=3 |
ASF
|
RES
|
|
|
v30=4 |
ASF
|
RES
|
|
|
v30=5 |
ASF
|
RES
|
|
|
v29=1 |
ASF
|
RES
|
|
|
(v29=1,v30=1) |
ASF
|
RES
|
|
|
vu=1 |
ASF
|
RES
|
|
|
(vu=1,v30=1) |
|
|
|
|
|
|
|
|
|
O.Desyatnyk, L.Pszczolkowski, S.Thorwirth, T.M.Krygowski, Z.Kisiel,
"The rotational spectra, electric dipole moments and molecular structures of anisole and benzaldehyde",
Phys.Chem.Chem.Phys. 7, 1708-1715 (2005) [doi]; 7, 2080 (2005). [doi] |
|
|
|
|
|
|
|
|
|
Anisole: |
ASF
|
RES
|
|
|
The ground state of the parent species, MMW+FTMW
|
ASF
|
RES
|
|
|
The lowest excited vibrational state of the parent, MMW
|
ASF
|
RES
|
|
|
13C1, FTMW
|
ASF
|
RES
|
|
|
13C2, FTMW
|
ASF |
RES |
|
|
13C3, FTMW |
ASF |
RES |
|
|
13C4, FTMW |
ASF |
RES |
|
|
13C5, FTMW |
ASF |
RES |
|
|
13C6, FTMW |
ASF |
RES |
|
|
13C7, FTMW |
ASF |
RES |
|
|
18O, FTMW |
ASF
|
RES
|
|
|
Refit of the data subset for the ground state of the parent for use as fixed parameters in dipole determination |
QS
|
RES
|
|
|
Dipole moment determination with QSTARK |
STF
|
OUT
|
|
|
Fit of the least-squares rm(1) geometry (input and output for STRFIT)
|
|
|
|
|
Benzaldehyde: |
ASF
|
RES
|
|
|
The ground state of the parent species
|
ASF
|
RES
|
|
|
The lowest excited vibrational state of the parent
|
ASF
|
RES
|
|
|
13C1, FTMW
|
ASF |
RES |
|
|
13C2, FTMW |
ASF |
RES |
|
|
13C3, FTMW |
ASF
|
RES
|
|
|
13C4, FTMW
|
ASF |
RES |
|
|
13C5, FTMW |
ASF |
RES |
|
|
13C6, FTMW |
ASF |
RES |
|
|
13C7, FTMW |
ASF |
RES |
|
|
18O, FTMW |
ASF |
RES |
|
|
Refit of the FTMW subset for the ground state of the parent for use as fixed parameters in dipole determination
|
QS
|
RES
|
|
|
Dipole moment determination with QSTARK |
STF
|
OUT
|
|
|
Fit of the least-squares rm(1) geometry (input and output for STRFIT)
|
|
|
|
|
|
|
|
|
|
E.Bialkowska-Jaworska, Z.Kisiel, L.Pszczolkowski,
"Nuclear quadrupole coupling in chloroform and calibration of ab initio calculations",
J.Mol.Spectrosc. 238, 72-78 (2006). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
The data files for the SPFIT program and the PIFORM reformatted results of fit for the ground state of CH35Cl3
|
PAR |
LIN |
RES |
|
The data files for the SPFIT program and the PIFORM reformatted results of fit for the ground state of CH37Cl35Cl2 |
|
|
TXT |
|
Comparison of the experimental and calculated values
of the chi_zz principal nuclear quadrupole tensor component for the
chlorine nucleus in chlorine containing molecules
|
|
|
|
|
|
|
|
|
|
P.R.Varadvaj, A.I.Jaman, Z.Kisiel, L.Pszczolkowski,
"Assignment and analysis of the rotational spectrum of 3-chlorobenzonitrile",
J.Mol.Spectrosc. 239, 88-93 (2006). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
The data files for the SPFIT program and the PIFORM reformatted results of the global hyperfine and hyperfine-free fit for the ground state of 35Cl 3-chlorobenzonitrile
|
PAR |
LIN |
RES |
|
The data files for the SPFIT program and the PIFORM reformatted results of the global hyperfine and hyperfine-free fit for the ground state of 37Cl 3-chlorobenzonitrile |
|
|
|
|
|
|
|
|
|
O.Dorosh and Z.Kisiel,
"Electric Dipole Moments of Acetone and of Acetic Acid Measured in Supersonic Expansion",
Acta
Physica Polonica A 112, S:95-104 (2007). [doi] |
|
|
|
|
|
|
|
|
|
Acetone: |
ASF |
RES |
|
|
Effective fit to the AA substate transitions used to derive parameter values to be fixed in the dipole moment determination
|
QS |
RES |
|
|
Dipole moment determination with QSTARK
|
|
|
|
|
Acetic acid: |
ASF |
RES |
|
|
Effective fit to the A substate transitions used to derive parameter values to be fixed in the dipole moment determination
|
QS |
RES |
|
|
Dipole moment determination with QSTARK
|
|
|
Note:
|
|
The two QS files contain notes on how the estimate of
the actual dipole moment uncertainty inclusive of that in the Stark
electrode separation
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, E.Bialkowska-Jaworska, S.B.Charnley,
"The millimeter wave rotational spectrum of pyruvic acid",
J.Mol.Spectrosc. 241, 220-229 (2007). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Data and results files for the ground state A-substate fit using SPFIT
|
PAR |
LIN |
RES |
|
Data and results files for the ground state E-substate fit using SPFIT |
XI |
XO |
|
|
Data and results files for joint fit of ground state A- and E-substate lines with XIAM
|
IN |
OUT |
RES
|
|
Input, output and reformatted results files for joint fit of ground state A- and E-substate lines with ERHAM |
PAR |
LIN |
RES |
|
Data and results files for the SPFIT fit of the A-substate of the first excited state of the skeletal torsion (v24=1)
|
PAR |
LIN |
RES |
|
Data and results files for the SPFIT fit of the E-substate of the first excited state of the skeletal torsion (v24=1) |
IN |
OUT |
RES
|
|
Input, output and reformatted results files for the
ERHAM fit of the A- and E-substates of the first excited state of
the skeletal torsion (v24=1) |
PAR |
LIN |
RES |
|
Data and results files for the SPFIT fit of the A-substate of the first excited state of the methyl torsion (v23=1) |
PAR |
LIN |
RES |
|
Data and results files for the SPFIT fit of the E-substate of the first excited state of the methyl torsion (v23=1) |
IN |
OUT |
RES
|
|
Input, output and reformatted results files for the
ERHAM fit of the A- and E-substates of the first excited state of the
methyl torsion (v23=1) |
IN |
OUT |
RES
|
|
Input, output and reformatted results files for the
ERHAM fit of the A- and E-substates of the second excited state of the
skeletal torsion (v24=2) |
PAR |
LIN |
RES |
|
Data and results files for the SPFIT fit of the third excited state of the skeletal torsion (v24=3) |
|
|
|
|
|
|
|
|
|
A.Krasnicki, L.Pszczolkowski, Z.Kisiel,
"Analysis of the rotational spectrum of pyruvonitrile up to 324 GHz",
J.Mol.Spectrosc. 260, 57-65 (2010). [doi] |
|
|
|
|
|
|
|
|
|
Table 1: |
PAR |
LIN |
RES |
|
Effective fit for the A-substate of the ground state (with hyperfine resolved and hyperfine unresolved lines)
|
PAR |
LIN |
RES |
|
Effective fit for the E-substate of the ground state |
PAR |
LIN |
RES |
|
Effective fit for the A-substate of the first excited state of the methyl torsion (v18=1) |
PAR |
LIN |
RES |
|
Effective fit for the E-substate of the first excited state of the methyl torsion (v18=1) |
PAR |
LIN |
RES |
|
Effective fit for the A-substate of the first excited state of the CCN in-plane bend (v12=1) |
PAR |
LIN |
RES |
|
Effective fit for the E-substate of the first excited state of the CCN in-plane bend (v12=1) |
|
|
|
|
Table 2: |
XI |
XO |
|
|
Data and results files (intermediate iterations deleted) for joint fit of ground state A- and E-substate lines with XIAM
|
IN |
RES |
|
|
Data and reformatted results files for joint fit of ground state A- and E-substate lines with ERHAM |
IN |
RES |
|
|
ERHAM fit of A- and E-substates of the first excited state of the methyl torsion (v18=1) |
IN |
RES |
|
|
ERHAM fit of A- and E-substates of the first excited state of the CCN in-plane bend (v12=1) |
|
|
|
|
Table 5: |
QS |
RES |
|
|
Dipole moment: the data and results files for QSTARK |
|
|
|
|
|
|
|
|
|
O.Dorosh, E.Bialkowska-Jaworska, Z.Kisiel, L.Pszczolkowski,
"New measurements and global analysis of rotational spectra of Cl-,
Br-, and I-benzene: Spectroscopic constants and electric dipole moments",
J.Mol.Spectrosc. 246, 228-232 (2007). [doi] |
|
|
|
|
|
|
|
|
|
Bromobenzene: |
PAR |
LIN |
RES |
|
79Br ground state: global fit of hyperfine resolved and unresolved data
|
ASF |
RES |
|
|
v30=1: hyperfine unresolved only
|
ASF |
RES |
|
|
v24=1: hyperfine unresolved only |
QS |
RES |
|
|
79Br dipole moment: the data and results files for QSTARK
|
PAR |
LIN |
RES |
|
81Br ground state: global fit of hyperfine resolved and unresolved data |
ASF |
RES |
|
|
v30=1: hyperfine unresolved only |
ASF |
RES |
|
|
v24=1: hyperfine unresolved only |
QS |
RES |
|
|
81Br dipole moment: the data and results files for QSTARK |
|
|
|
|
Chlorobenzene:
|
PAR |
LIN |
RES |
|
35Cl ground state: global fit of hyperfine resolved and unresolved data
|
PAR |
LIN |
RES |
|
37Cl ground state: global fit of hyperfine resolved and unresolved data |
QS |
RES |
|
|
35Cl dipole moment: the data and results files for QSTARK |
|
|
|
|
Iodobenzene: |
PAR |
LIN |
RES |
|
ground state: global fit of hyperfine resolved and unresolved data
|
ASF |
RES |
|
|
v30=1: hyperfine unresolved only |
ASF |
RES |
|
|
v24=1: hyperfine unresolved only |
ASF |
RES |
|
|
v11=1: hyperfine unresolved only |
QS |
RES |
|
|
dipole moment: the data and results files for QSTARK |
|
|
|
|
|
|
|
|
|
Z.Kisiel, O.Dorosh, M.Winnewisser, M.Behnke, I.R.Medvedev,
F.C.De Lucia,
"Comprehensive analysis of the FASSST rotational spectrum of S(CN)2",
J.Mol.Spectrosc. 246, 39-56 (2007). [doi] |
|
|
|
|
|
ZIP
|
|
|
|
The paper is associated
with twelve supplementary tables, but for some reason only the first of
these tables made it into the J.Mol.Spectrosc. archive and the OSU
Supplementary archives. All of the intended tables are contained
in this ZIP archive.
|
ASF |
RES |
|
|
S(CN)2:
ground
state |
ASF |
RES |
|
|
S(CN)2:
v4=1 |
ASF |
RES |
|
|
S(CN)2:
v4=2 |
PAR |
LIN |
RES |
|
S(CN)2:
triad of interacting states (v8=1),
(v9=1), (v4=3) |
PAR |
LIN |
RES |
|
S(CN)2:
tetrad of interacting states (v8=1,v4=1), (v9=1,v4=1), (v4=4), (v3=1) |
ASF |
RES |
|
|
S(CN)2:
v4=5 |
ASF |
RES |
|
|
S(CN)2:
v7=1 |
ASF |
RES |
|
|
S(CN)2:
(v7=1, v4=1) |
ASF |
RES |
|
|
34S(CN)2:
ground
state |
ASF |
RES |
|
|
S(13CN)(CN):
ground
state |
ASF |
RES |
|
|
S(C15N)(CN): ground state |
|
|
|
|
|
|
|
|
|
Z.Kisiel, M.Winewisser, B.P.Winnewisser, F.C.De Lucia, D.W.Tokaryk, B.E.Billinghurst,
"Far-Infrared Spectrum of S(CN)2 Measured with Synchrotron Radiation: Global Analysis of the Available High-Resolution Spectroscopic Data",
J.Phys.Chem. A 117, 13815-13824 (2013). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Global fit of FASSST pure-rotation and synchrotron vibration-rotation data for 13 vibrational states
|
|
|
|
|
|
|
|
|
|
R.A.H.Butler, D.T.Petkie, P.Helminger, F.C.De Lucia, Z.Kisiel,
"The rotational spectrum of chlorine nitrate (ClONO2): the ν5/ν6ν9 dyad",
J.Mol.Spectrosc. 243, 1-9 (2007). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
The ground state of 35ClONO2 combining hyperfine resolved and hyperfine unresolved data (the .PAR file contains parameters for A- and S-reductions, while the results file is for the S-reduction) |
PAR |
LIN |
RES |
|
The ground state of 37ClONO2 |
PAR |
LIN |
RES |
|
The ν5/ν6ν9 polyad fit for 35ClONO2 (results file for A-reduction)
|
|
|
RES |
|
The S-reduction output for the above
|
PAR
|
LIN
|
RES
|
|
The ν5/ν6ν9 polyad fit for 37ClONO2 (.PAR allows reproducing both reductions, results file is for S-reduction)
|
|
|
|
|
|
|
|
|
|
R.A.H.Butler, D.T.Petkie, P.Helminger, F.C.De Lucia, E.Bialkowska-Jaworska, Z.Kisiel,
"The millimeter-wave spectrum of chlorine nitrate (ClONO2): the ν6 vibrational state",
J.Mol.Spectrosc. 244, 113-116 (2007). [doi] |
|
|
|
|
|
PAR
|
LIN
|
RES
|
|
35ClONO2: ν6
|
PAR |
LIN |
RES |
|
37ClONO2: ν6 |
PAR |
LIN |
RES |
|
35ClONO2: ν9 |
PAR |
LIN |
RES |
|
37ClONO2: ν9 |
|
RES |
RES |
|
A-reduction fits for ν9 in 35ClONO2 and 37ClONO2.
The fits above are all for the S-reduction but both types of fits can
be reproduced with the parameter sets stored in the .PAR files.
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, E.Bialkowska-Jaworska, R.A.H.Butler, D.T.Petkie, P.Helminger, I.R.Medvedev, F.C.De Lucia,
"The rotational spectrum of chlorine nitrate (ClONO2) in the four lowest nν9 polyads",
J.Mol.Spectrosc. 254, 78-86 (2009). [doi] |
|
|
|
|
|
PAR
|
LIN
|
RES
|
|
35ClONO2: 2ν9↔ ν7 coupled fit. The .PAR files for the polyads carry undeleted history of the progress of these fits.
|
PAR
|
LIN
|
RES
|
|
37ClONO2: 2ν9↔ ν7 coupled fit
|
PAR
|
LIN
|
RES
|
|
35ClONO2: 3ν9↔ ν7ν9 coupled fit |
PAR
|
LIN
|
RES
|
|
37ClONO2: 3ν9↔ ν7ν9 coupled fit |
PAR
|
LIN
|
RES
|
|
35ClONO2: 4ν9↔ ν72ν9 ↔ 2ν7 coupled fit |
PAR
|
LIN
|
RES
|
|
37ClONO2: 4ν9↔ ν72ν9 ↔ 2ν7 coupled fit |
PAR
|
LIN
|
RES
|
|
35ClONO2: 5ν9↔ ν73ν9 ↔ 2ν7ν9 coupled fit |
PAR
|
LIN
|
RES
|
|
37ClONO2: 5ν9↔ ν73ν9 ↔ 2ν7ν9 coupled fit |
|
|
TXT |
|
Comparison of fitting the 2ν9 dyad in 35ClONO2
to similar deviation of fit with two significantly different fitting
schemes: additional criteria need to be applied to decide which fit is
more reasonable.
|
|
|
|
|
|
|
|
|
|
L.Bizzocchi, C.Degli Esposti, L.Dore, Z,Kisiel,
"Submillimetre-wave spectrum, 14N-hyperfine structure, and dipole moment of cyclopropyl cyanide",
J.Mol.Spectrosc. 251, 138-144 (2008). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Global fit for the ground state: data files for SPFIT and results reformatted with PIFORM |
QS |
RES |
|
|
Dipole moment determination: the data and results files for QSTARK |
|
|
|
|
|
|
|
|
|
Z.Kisiel, A.Krasnicki, L.Pszczolkowski, S.T.Shipman, L.Alvarez-Valtierra, B.H.Pate,
"Assignment and analysis of the rotational spectrum of bromoform enabled by broadband FTMW spectroscopy",
J.Mol.Spectrosc. 257, 177-186 (2009). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
CH79Br3: the data and results files for a global SPFIT fit of chirped-pulse FTMW and MMW measurements
|
PAR |
LIN |
RES |
|
CH79Br281Br: the data and results files for a global fit of FTMW and MMW data |
PAR |
LIN |
RES |
|
CH79Br81Br2: the data and results files for a global fit of FTMW and MMW data |
PAR |
LIN |
RES |
|
CH81Br3: the data and results files for a global fit of FTMW and MMW data |
PAR |
LIN |
RES |
|
CD79Br3: the data and results files for a SPFIT fit of chirped-pulse FTMW data |
PAR |
LIN |
RES |
|
CD79Br281Br: the data and results files for a fit of chirped-pulse FTMW data |
PAR |
LIN |
RES |
|
CD79Br81Br2: the data and results files for a fit of chirped-pulse FTMW data |
PAR |
LIN |
RES |
|
CD81Br3: the data and results files for a fit of chirped-pulse FTMW data |
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, B.J.Drouin, C.S.Brauer, S.Yu, J.C.Pearson,
"The rotational spectrum of acrylonitrile up to 1.67 THz",
J.Mol.Spectrosc. 258, 26-34 (2009). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
H2CCHCN: effective single state S-reduction fit for the ground state (the .PAR file also contains the A-reduction constants)
|
PAR
|
LIN
|
RES
|
|
H2CCHCN: effective single state S-reduction fit for the v11=1 state (the .PAR file also contains the A-reduction constants)
|
PAR
|
LIN
|
RES
|
|
H2CCHCN: coupled A-reduction fit for the (ground)↔(v11=1) state (the .PAR file also contains the S-reduction constants)
|
PAR
|
LIN
|
RES
|
|
H213CCHCN: S-reduction fit for the ground state
|
PAR |
LIN |
RES |
|
H2C13CHCN: S-reduction fit for the ground state
|
PAR |
LIN |
RES |
|
H2CCH13CN: S-reduction fit for the ground state |
PAR |
LIN |
RES |
|
H2CCHC15N: S-reduction fit for the ground state |
|
|
|
|
|
|
|
|
|
A.Krasnicki, Z.Kisiel, B.J.Drouin, J.C.Pearson,
"Terahertz spectroscopy of isotopic acrylonitrile",
J.Mol.Struct. 1006, 20-27 (2011). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
H213CCHCN: coupled fit for the (ground state)↔(v11=1) dyad of states (data files for SPFIT program and results reformatted with PIFORM)
|
PAR |
LIN |
RES |
|
H2CCH13CN: coupled fit for the (ground state)↔(v11=1) dyad of states |
PAR |
LIN |
RES |
|
H2CCHC15N: coupled fit for the (ground state)↔(v11=1) dyad of states |
PAR |
LIN |
RES |
|
H2CCDCN: coupled fit for the (ground state)↔(v11=1) dyad of states |
PAR |
LIN |
RES |
|
H213C13CHCN ground state
|
PAR |
LIN |
RES |
|
H213CCH13CN ground state |
PAR |
LIN |
RES |
|
H2C13CH13CN ground state |
PAR |
LIN |
RES |
|
H213CCHC15N ground state |
PAR |
LIN |
RES |
|
H2C13CHC15N ground state |
PAR |
LIN |
RES |
|
H2CCH13C15N ground state |
|
STF |
OUT |
|
The data and results for determination of the complete reSE geometry of acrylonitrile with the STRFIT program |
|
STF |
OUT |
|
r0 geometry (the input for the rm fits reused by means of the various exclusion features)
|
|
STF |
OUT |
|
rm(1) geometry
|
|
STF |
OUT |
|
rm(1L) partial geometry (not recommended, just exploratory)
|
|
|
|
|
|
|
|
|
|
A.Krasnicki, Z.Kisiel,
"Electric dipole moments of acrylonitrile and of propionitrile measured in supersonic expansion",
J.Mol.Spectrosc. 270, 83-87 (2011). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Acrylonitrile: global fit of hyperfine resolved and
hyperfine unresolved measurements for fixing the rotational parameters
in the dipole moment fit (data files for SPFIT and results reformatted with PIFORM )
|
QS |
RES |
|
|
Acrylonitrile: dipole moment determination (the data and results files for QSTARK) |
PAR |
LIN |
RES |
|
Propionitrile: global fit encompassing new supersonic
expansion measurements for fixing the rotational parameters in the
dipole moment fit
|
QS |
RES |
|
|
Propionitrile: dipole moment determination |
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, B.J.Drouin, C.S.Brauer, S.Yu, J.C.Pearson, I.R.Medvedev, S.Fortman, C.Neese,
"Broadband rotational spectroscopy of acrylonitrile: Vibrational energies from perturbations",
J.Mol.Spectrosc. 280, 134-144 (2012). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
H2CCHCN: coupled fit of the (ground state)↔(v11=1)↔(v15=1)↔(v11=2) tetrad of states
|
|
|
|
|
|
|
|
|
|
A.Lopez, B.Tercero, Z.Kisiel, A.M.
Daly, C. Bermudez, H. Calcutt, N. Marcelino, S. Viti, B.J. Drouin, I.R.
Medvedev, C. F. Neese, L. Pszczołkowski, J. L. Alonso, J. Cernicharo,
"Laboratory characterization and astrophysical detection of
vibrationally excited states of vinyl cyanide in Orion-KL",
Astronomy & Astrophysics 572, A44 (2014). [doi]
|
|
|
|
|
|
PAR |
LIN |
RES |
|
H2CCHCN: coupled fit for the (v10=1)↔(v11=1,v15=1) dyad of states
|
PAR |
LIN |
RES |
|
coupled fit for the (v15=2)↔(v14=1)↔(v11=3) triad of states
|
PAR |
LIN |
RES |
|
coupled fit for the (v10=1,v11=1)↔(v11=2,v15=1) dyad of states
|
PAR |
LIN |
RES |
|
single state effective fit for the v9=1 state
|
PAR |
LIN |
RES |
|
single state effective fit for the v11=4 state
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, M.A.Martin-Drumel, O.Pirali,
"Lowest vibrational states of acrylonitrile from microwave and synchrotron radiation spectra",
J.Mol.Spectrosc. 315, 83-91 (2015). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Global fit subsuming all previous microwave data sets, which are complemented by synchrotron FTIR data.
|
|
|
Notes:
|
|
1/ The SPFIT vibrational indices are: 0 = gs, 1=v11, 2=v15, 3=2v11, 4=v10, 5=v11v15, 6=2v15, 7=v14, 8=3v11, 9=v10v11, 10=2v11v15
2/ Search the results file for the string 'RMS' to jump to the block of
subset statistics, which is followed by the block of fitted parameters with
standard errors
3/ The data blocks in the 33431 transition LIN and in the results file can be located by searching for the strings:
'gs' or 'nvm' as used in fig.1 to find blocks of data for a given vibrational state
'FIR:' to find infrared data
'fundamental', 'hot' or 'overtone' to find a given type of infrared band
4/ The fit begins to show a roll-over at K=50, and this value has been used as the upper limit on K
5/ There are 487 confidently assigned lines rejected from the fit at the
cutoff criterion of 10σ indicating that there are interactions not yet
accounted for by the model
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, C.A.Nixon, M.A.Cordiner, A.E.Thelen, S.B.Charnley,
"Propionitrile in the two lowest excited vibrational states in the laboratory and on Titan",
J.Mol.Spectrosc. 372, 111324:1-9 (2020). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
The data and results files for the coupled fit of the (v13=1)↔(v21=1) dyad of the two lowest excited vibrational states performed with the SPFIT program. |
|
|
|
|
|
|
|
|
|
Z.Kisiel, A.Krasnicki,
"The millimetre-wave rotational spectrum of phenylacetylene",
J.Mol.Spectrosc. 262, 82-88 (2010). [doi] |
|
|
|
|
|
ASF |
RES |
|
|
Data and results files for the ground state fitted with Watson's A-reduced asymmetric rotor Hamiltonian by using the ASFIT program.
|
ASF |
RES |
|
|
Data and results files for the ground state fitted with Watson's S-reduced asymmetric rotor Hamiltonian by using the ASFIT program. |
PAR |
LIN |
RES |
|
The data and results files for the preferred solution I of the A-reduced coupled fit of the (v24=1)↔(v36=1) dyad of the two lowest excited vibrational states performed with the SPFIT program. The sum and difference linear combinations of the A rotational constants are fitted in order to reduce intercorrelations.
|
|
|
RES |
|
The PIFORM reformatted results file for the alternative solution II. The .PAR file contains the input for this solution underneath the one for solution I.
|
PAR |
LIN |
RES |
|
The data and results fills for the preferred solution I of the S-reduced coupled fit of the (v24=1)↔(v36=1) dyad of the two lowest excited vibrational states performed with the SPFIT program. |
|
|
RES |
|
The PIFORM reformatted results file for the alternative solution II. |
|
|
|
|
|
|
|
|
|
Z.Kisiel, O.Dorosh, A.Maeda, I.R.Medvedev, F.C.De Lucia, E.Herbst, B.J.Drouin, J.C.Pearson, S.T.Shipman,
"Determination of precise relative energies of conformers of n-propanol by rotational spectroscopy",
Phys.Chem.Chem.Phys. 12, 8329-8339 (2010). [doi] |
|
|
|
|
|
PAR
|
LIN
|
RES
|
|
The data files for the SPFIT program and the PIFORM reformatted results file for the coupled fit of the Gt↔Gg↔Gg' conformers of n-propanol.
|
PAR
|
LIN
|
RES
|
|
The data and results files for the excited vibrational state in the Gt conformer.
|
QS
|
RES
|
|
|
Dipole moment determination for the Gt conformer with QSTARK
|
|
|
|
|
|
|
|
|
|
C.T.Dewberry, Z.Kisiel, S.A.Cooke,
"The pure rotational spectrum of Difluoroiodomethane, CHF2I",
J.Mol.Spectrosc. 261, 82-86 (2010). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
The data files for the SPFIT program and the PIFORM
reformatted results file for the joint fit of supersonic expansion,
chirped-pulse FTMW data and room-temperature MMW data (all hyperfine
resolved)
|
|
|
|
|
|
|
|
|
|
A.Krasnicki, Z.Kisiel, W.Jabs, B.P.Winnewisser, M.Winnewisser,
"Analysis of the mm- and submm-wave rotational spectra of isotopic cyanamide: New isotopologues and molecular geometry",
J.Mol.Spectrosc. 267, 144-149 (2011). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
D2N13CN: coupled fit of 0+ and 0- transitions
|
PAR |
LIN |
RES |
|
D215NCN: coupled fit of 0+ and 0- transitions |
PAR |
LIN |
RES |
|
D2NC15N: coupled fit of 0+ and 0- transitions |
PAR |
LIN |
RES |
|
HDN13CN: coupled fit of 0+ and 0- transitions |
PAR |
LIN |
RES |
|
HD15NCN: coupled fit of 0+ and 0- transitions |
PAR |
LIN |
RES |
|
HDNC15N: coupled fit of 0+ and 0- transitions |
PAR |
LIN |
RES |
|
H2N13CN: coupled fit of 0+ and 0- transitions |
PAR |
LIN |
RES |
|
H215NCN: coupled fit of 0+ and 0- transitions |
PAR |
LIN |
RES |
|
H2NC15N: coupled fit of 0+ and 0- transitions |
PAR |
LIN |
RES |
|
H215NC15N: coupled fit of 0+ and 0- transitions |
|
STF |
OUT |
|
The data and results for determination of the complete reSE geometry of cyanamide with the STRFIT program
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, A.Krasnicki, W.Jabs, E.Herbst, B.P.Winnewisser, M.Winnewisser,
"Rotation and Rotation-Vibration Spectroscopy of the 0+-0- Inversion Doublet in Deuterated Cyanamide",
J.Phys.Chem. A 117, 9889-9898 (2013). [doi]
|
|
|
|
|
|
PAR |
LIN |
RES |
|
D2NCN: Fit to microwave and infrared data truncated at Ka=15 |
CAT |
INT
|
INP
|
|
D2NCN: Room temperature linelist limited to J=80 and Ka=15 and the files necessary for its generation (before use rename the batch input file for the filtering program CATFIL to just catfil.inp)
|
|
|
|
|
|
PAR |
LIN |
RES |
|
HDNCN: Fit to microwave and infrared data truncated at Ka=10 |
CAT |
INT
|
INP
|
|
HDNCN: Room temperature linelist limited to J=50 and Ka=10 and the files necessary for its generation (before use rename the batch input file for the filtering program CATFIL to just catfil.inp) |
|
|
|
|
|
PAR |
LIN |
RES |
|
H2NCN: Fit to microwave and infrared data truncated at Ka=6
|
CAT |
INT
|
INP
|
|
H2NCN: Room temperature linelist limited to J=70 and Ka=6 and the files necessary for its generation (before use rename the batch input file for the filtering program CATFIL to just catfil.inp) |
|
|
|
|
|
|
|
|
|
Z.Kisiel, A.Lesarri, J.L.Neil, M.T.Muckle, B.H.Pate,
"Structure and properties of the (HCl)2H2O cluster observed by chirped-pulse Fourier transform microwave spectroscopy",
Phys. Chem. Chem. Phys. 13, 13912-13919 (2011). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
The data files for the SPFIT program and the PIFORM reformatted results of fit for the S state of the parent isotopic species of (HCl)2H2O.
|
PAR |
LIN |
RES |
|
The data files and the results of fit for the S state of the 37Cl1 species of (HCl)2H2O.
|
PAR |
LIN |
RES |
|
The data files and the results of fit for the S state of the 37Cl2 species of (HCl)2H2O. |
PAR |
LIN |
RES |
|
The data files and the results of fit for the S state of the 37Cl137Cl2 species of (HCl)2H2O. |
PAR |
LIN |
RES |
|
The data files and the results of fit for the S state of the 18O species of (HCl)2H2O.
NOTE how the .PAR file is used as a notebook recording the progress of the analysis.
|
PAR |
LIN |
RES |
|
The data files and the results of fit for the HDO species of (HCl)2H2O |
PAR |
LIN |
RES |
|
The data files and the results of fit for the W state of the parent isotopic species of (HCl)2H2O |
|
|
|
|
|
|
|
|
|
E.Bialkowska-Jaworska, L.Pszczolkowski, Z.Kisiel,
"Comprehensive analysis of the rotational spectrum of 2,2-dichloropropane",
J.Mol.Spectrosc. 308-309, 20-27 (2015). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
(CH3)2C35Cl2 ground state: data files for SPFIT and PIFORM reformatted results |
PAR |
LIN |
RES |
|
(CH3)2C37Cl35Cl ground state |
PAR |
LIN |
RES |
|
(CH3)2C37Cl2 ground state |
ASF |
RES |
|
|
13CH312CH3C35Cl2 ground state: data and results files from ASFIT |
PAR
|
LIN
|
RES
|
|
(CH3)2C35Cl2 lower dyad: coupled fit of (v9=1)↔(v14=1) |
PAR
|
LIN
|
RES
|
|
(CH3)2C37Cl35Cl lower dyad: coupled fit of (v9=1)↔(v14=1) |
PAR
|
LIN
|
RES
|
|
(CH3)2C35Cl2 upper dyad: coupled fit of (v13=1)↔(v27=1) |
PAR
|
LIN
|
RES
|
|
(CH3)2C37Cl35Cl upper dyad: coupled fit of (v13=1)↔(v27=1) |
PAR
|
LIN
|
RES
|
|
(CH3)2C35Cl2 triad: coupled fit of (v26=1)↔(v8=1)↔(v21=1) |
PAR
|
LIN
|
RES
|
|
(CH3)2C37Cl35Cl triad: coupled fit of (v26=1)↔(v8=1)↔(v21=1) |
PAR
|
LIN
|
RES
|
|
(CH3)2C35Cl2 ground state: fit of hyperfine resolved measurements
|
PAR
|
LIN
|
RES
|
|
(CH3)2C37Cl35Cl ground state: it of hyperfine resolved measurements |
|
|
QDG
|
|
TheQDIAG.INP file for the QDIAG
program for converting hyperfine tensor from principal inertial to
principal quadrupole axis. Various alternative inputs and results
are included below the active part of the input.
|
STF |
OUT |
|
|
Fit of the least-squares reSE geometry (input and output for STRFIT)
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, E.Bialkowska-Jaworska, S.B.Charnley,
"Millimetre wave rotational spectrum of glycolic acid",
J.Mol.Spectrosc. 321, 13-22 (2016). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
SSC conformer, ground state: data files for SPFIT and results reformatted with PIFORM
|
PAR |
LIN |
RES |
|
SSC conformer, v21=1
|
PAR |
LIN |
RES |
|
SSC conformer, v21=2 |
PAR |
LIN |
RES |
|
SSC conformer, lower triad: coupled fit of (v14=1)↔(v20=1)↔(v21=3) |
PAR |
LIN |
RES |
|
SSC conformer, upper triad: coupled fit of (v14=1,v21=1)↔(v20=1,v21=1)↔(v21=4) |
PAR |
LIN |
RES |
|
AAT conformer, ground state
|
|
|
|
|
|
|
|
|
|
I.Uriarte, Z.Kisiel, E.Bialkowska-Jaworska, L.Pszczolkowski, P.Ecija, F.J.Basterretxea, E.J.Cocinero,
"Comprehensive rotational spectroscopy of the newly identified atmospheric ozone depleter CF3CH2Cl",
J.Mol.Spectrosc. 337, 37-45 (2017). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
CF3CH235Cl ground state: global fit of hyperfine resolved and hyperfine unresolved measurements (data files for SPFIT and results reformatted with PIFORM) |
PAR
|
LIN
|
RES
|
|
CF3CH237Cl ground state: global fit |
PAR
|
LIN
|
RES
|
|
CF3CH235Cl, v18=1
|
PAR |
LIN |
RES |
|
CF3CH235Cl, v18=2 |
PAR |
LIN |
RES |
|
CF3CH235Cl, v11=1 |
PAR |
LIN |
RES |
|
CF3CH237Cl, v18=1 |
PAR |
LIN |
RES |
|
13C135Cl isotopic species, g.s.
|
PAR |
LIN |
RES |
|
13C235Cl isotopic species, g.s. |
PAR |
LIN |
RES |
|
13C137Cl isotopic species, g.s. |
PAR |
LIN |
RES |
|
13C237Cl isotopic species, g.s. |
STF |
OUT |
|
|
Fit of the least-squares reSE geometry (input and output for STRFIT)
|
|
|
|
|
|
|
|
|
|
O.Dorosh, E.Bialkowska-Jaworska, Z.Kisiel, L.Pszczolkowski, M.Kanska, T.M.Krygowski, H.Mader,
"The complete molecular geometry and electric dipole moment of salicyl aldehyde from rotational spectroscopy",
J.Mol.Spectrosc. 335, 3-12 (2017). [doi] |
|
|
|
|
|
ASF
|
RES
|
|
|
Parent isotopic species, ground state (data and results files for ASFIT)
|
ASF
|
RES
|
|
|
Parent, v39=1
|
ASF
|
RES
|
|
|
Parent, v38=1
|
ASF
|
RES
|
|
|
Parent, v27=1
|
ASF
|
RES
|
|
|
Parent, v39=2
|
ASF
|
RES
|
|
|
Parent, v37=1
|
ASF
|
RES
|
|
|
13C1 (isotopic species with single carbon substitution)
|
ASF
|
RES
|
|
|
13C2 |
ASF
|
RES
|
|
|
13C3 |
ASF
|
RES
|
|
|
13C4 |
ASF
|
RES
|
|
|
13C5 |
ASF
|
RES
|
|
|
13C6 |
ASF
|
RES
|
|
|
13C7 |
ASF
|
RES
|
|
|
18O1 (isotopic species with single oxygen substitution)
|
ASF
|
RES
|
|
|
18O2
|
PAR
|
LIN
|
RES
|
|
D1 singly deuterium substituted isotopic species (D1 =
OD, this species has resolved deuterium hyperfine structure on
some lines so that the fit was made with SPFIT)
|
ASF
|
RES
|
|
|
D3
|
ASF
|
RES
|
|
|
D4
|
ASF
|
RES
|
|
|
D5
|
ASF
|
RES
|
|
|
D6
|
ASF
|
RES
|
|
|
D7
|
ASF
|
RES
|
|
|
D3,D5 (isotopic species with multiple deuterium substitution)
|
ASF
|
RES
|
|
|
D1,D3
|
ASF
|
RES
|
|
|
D1,D5
|
ASF
|
RES
|
|
|
D1,D7
|
ASF
|
RES
|
|
|
D4,D6
|
ASF
|
RES
|
|
|
D1,D3,D5
|
ASF
|
RES
|
|
|
D3,D4,D5,D6
|
ASF
|
RES
|
|
|
D1,D3,D4,D5,D6
|
ASF
|
RES
|
|
|
D7,13C1 (isotopic species with mixed isotopic substitution)
|
ASF
|
RES
|
|
|
D7,13C2
|
KRA |
OUT |
|
|
Substitution Cartesian coordinates (input and output for KRA) |
EVA |
OUT |
|
|
Substitution bonds and angles (input and output for EVAL) |
STF
|
OUT
|
TXT
|
|
Fit of the least-squares reSE geometry (input and output for STRFIT). The sample data input file is for a fit to only the B and C rotational constants.
Fits to three different pairs of rotational constants were averaged in
order to reduce the uncertainty arising from incompletely cancelled
inertia defect. Several different connectivity declarations were
also used in order to derive all desired structural parameters.
The details are in the TXT file.
|
QS
|
RES
|
|
|
Dipole moment determination with QSTARK
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, J.Kosarzewski,
"Identification of Trace 2-Chloropropene with a New Chirped Pulse Microwave Spectrometer",
Acta.Physica Polonica A 131, 311-317 (2017). [doi]
|
|
|
|
|
|
PAR |
LIN |
RES |
|
The global fit of chirped pulse FTMW, waveguide FTMW, and MMW data
|
NOTE |
|
|
|
Notes on the fit
|
|
|
|
|
|
|
|
|
|
M.A.Zdanovskaia, B.J.Esselman, H.S.Lau, D.M.Bates, R.C.Woods, R.J.McMahon, Z.Kisiel,
"The 103360 GHz rotational spectrum of benzonitrile, the first interstellar benzene derivative detected by radioastronomy",
J.Mol.Spectrosc. 351, 39-48 (2018). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
The global fit of hyperfine resolved (v=0) and
hyperfine unresolved (v=1) data. Spin weights from two pairs of
symmetry equivalent hydrogens are accounted for (data files for SPFIT and results reformatted with PIFORM)
|
PAR |
LIN |
RES |
|
Coupled fit of the (v22=1)↔(v33=1) dyad of the two lowest excited vibrational states. The SPFIT vibrational labels are 0 = g.s., 1 = (v22=1), 2 = (v33=1), but the g.s. parameters are fixed. The A rotational constants for the two excited states are fitted as linear combinations in order to reduce intercorrelations.
|
PAR |
LIN |
RES |
|
Coupled fit as above, except for the standard way of fitting the excited state A rotational constants. The .LIN file is actually identical with that in the previous fit but is duplicated for completeness.
|
PAR |
LIN |
RES |
|
Fit of the hyperfine unresolved frequencies for the g.s. and the (v22=1)↔(v33=1)
dyad. The ground state parameters are somewhat less precise than
with the global ground state fit due to not using supersonic expansion
data, but allows generation of line lists inclusive of uncertainties. |
VAR |
INT |
CAT |
|
The files necessary for line list generation, and the .CAT line list for 300K and up to 450GHz, comprising transitions for the g.s. and the two lowest excited vibrational states.
The .VAR file contains nuclear spin statistical weights for all three states so that the partition function value in the .INT file is consistent with CASE 2 discussed in the crib-sheet hints for SPCAT.
NOTE that due to a peculiarity of our web server the .VAR extension cannot be used so that it was changed to .VARM for transmission. Just remove the last letter for use.
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, L.Pszczolkowski, E.Bialkowska-Jaworska, M.Jaworski, I.Uriarte, F.J.Basterretxea, E.J.Cocinero,
"Rotational spectroscopy update for the newly identified atmospheric ozone depleter CF3CCl3",
J.Mol.Spectrosc. 352, 1-9 (2018). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
CF3C35Cl3, ground state: symmetric top global fit of hyperfine resolved supersonic-expansion FTMW, and hyperfine uresolved MMW data (input files for SPFIT and results reformatted with PIFORM).
Statistics for fitting the various data subsets are obtained by assigning a different v identifier to each subset.
|
PAR |
LIN |
RES |
|
CF3C37Cl35Cl2, ground state: asymmetric top global fit (but with symmetric quantisation) of FTMW+MMW data
|
PAR |
LIN |
RES |
|
CF3C37Cl235Cl, ground state: fit to FTMW data
|
PAR |
LIN |
RES |
|
CF3C37Cl3, symmetric top, ground state: fit to FTMW data |
ASF |
RES |
|
|
CF3C37Cl35Cl2, v18=1: fit to MMW data (data and results files for ASFIT)
|
KRA
|
OUT
|
EVA
|
|
Evaluation of ClCl distance from 37Cl substitution in CF3C35Cl3 using KRA and EVAL (KRA input and output, while EVAL output is pasted below its input)
|
KRA |
OUT |
EVA |
|
Evaluation of ClCl distance from 35Cl substitution in CF3C37Cl3 |
STF |
OUT |
|
|
Fit of the least-squares r0 geometry (input and output for STRFIT) |
STF
|
OUT
|
|
|
Fit of the least-squares reSE geometry
|
|
|
|
|
|
|
|
|
|
Z.Kisiel, E.Bialkowska-Jaworska, J.Chen, L.Pszczolkowski,, P.Gawrys, J.Kosarzewski,
"Rotational spectroscopy and precise molecular structure of 1,2-dichlorobenzene",
J.Mol.Spectrosc. 374, 111380:1-10 (2020). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Parent, ground state: global fit of hyperfine
resolved and hyperfine unresolved data from cavity and chirped pulse
supersonic expansion FTMW, waveguide FTMW, and MMW (input files for SPFIT and results reformatted with PIFORM).
|
PAR |
LIN |
RES |
|
37Cl35Cl, ground state:global fit of hyperfine resolved and hyperfine unresolved data
|
PAR |
LIN |
RES |
|
37Cl37Cl, ground state
|
PAR |
LIN |
RES |
|
13C2, ground state
|
PAR |
LIN |
RES |
|
13C3, ground state
|
PAR |
LIN |
RES |
|
13C4, ground state
|
PAR |
LIN |
RES |
|
Parent, v16=1
|
PAR |
LIN |
RES |
|
Parent, v11=1
|
PAR |
LIN |
RES |
|
Parent, v20=1
|
PAR |
LIN |
RES |
|
37Cl35Cl, v16=1 |
PAR |
LIN |
RES |
|
37Cl35Cl, v11=1 |
PAR |
LIN |
RES |
|
37Cl35Cl, v20=1 |
PAR |
LIN |
RES |
|
35Cl135Cl2 D3, ground state
|
PAR |
LIN |
RES |
|
35Cl137Cl2 D3, ground state
|
PAR |
LIN |
RES |
|
37Cl135Cl2 D3, ground state
|
PAR |
LIN |
RES |
|
35Cl135Cl2 D4, ground state
|
PAR |
LIN |
RES |
|
35Cl137Cl2 D4, ground state |
PAR |
LIN |
RES |
|
37Cl135Cl2 D4, ground state
|
|
|
|
|
|
|
|
|
|
Z. Kisiel, L. Kolesniková, A.
Belloche, J.-C. Guillemin, L.Pszczółkowski, E.R.Alonso, R.T.Garrod,
E.Białkowska-Jaworska, I.León, H.S.P. Müller, K.M. Menten, and
J.L.Alonso,
"Millimetre-wave laboratory study of glycinamide and search for it with ALMA toward Sagittarius B2(N)"
Astronomy & Astrophysics 657, A99:1-17 (2022). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Ground state tunneling doublet: data files for SPFIT and results reformatted with PIFORM
|
PAR |
LIN |
RES |
|
v27=1 tunneling doublet files
|
PAR |
LIN |
RES |
|
v26=1 tunneling doublet files
|
PAR |
LIN |
RES |
|
Three lowest tunneling doublets collected into a single fit
|
|
|
INT
|
|
The control file for SPCAT to produce the .CAT file with predictions (but only once the three doublets fit is run as a prerequisite).
|
|
|
|
|
|
|
|
|
|
A.Krasnicki, Z.Kisiel, J.C.Guillemin,
"From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of its Biomimetic Cluster with Water",
Molecules 26, 6870:1-14 (2021). [doi] |
|
|
|
|
|
|
|
|
|
2-Aminopyridine:
|
PAR |
LIN |
RES |
|
Parent isotopic species of 2-aminopyridine, 0+ substate: global fit of hyperfine
resolved and hyperfine unresolved data from cavity
supersonic expansion FTMW, waveguide CMW, and MMW (input files for SPFIT and results reformatted with PIFORM). |
ASF |
RES |
|
|
Parent isotopic species of 2-aminopyridine, 0- substate: room-temperature data only (data and results files for ASFIT) |
PAR |
LIN |
RES |
|
d-5 isotopic species of 2-aminopyridine, 0+ substate: supersonic expansion FTMW data
|
PAR |
LIN |
RES |
|
d-6 isotopic species of 2-aminopyridine, 0+ substate: supersonic expansion FTMW data |
|
|
|
|
|
|
|
|
|
2-Aminopyridine...H2O:
|
PAR |
LIN |
RES |
|
Parent isotopic species of 2-aminopyridine...H2O: supersonic expansion FTMW data |
PAR |
LIN |
RES |
|
d-6 isotopic species of 2-aminopyridine...H2O |
PAR |
LIN |
RES |
|
d-6 isotopic species of 2-aminopyridine...H2O |
|
|
|
|
|
|
|
|
|
M.Melosso, L.Bizzocchi, L.Dore, Z.Kisiel, N.Jiang, S.Spezzano, P.Caselli, J.Gauss, C.Puzzarini,
"Improved centrifugal and hyperfine analysis of ND2H and NH2D and its application to the spectral line survey of L1544"
J.Mol.Spectrosc. 377, 111431:1-8 (2021). [doi]
|
|
|
|
|
|
PAR |
LIN |
RES |
|
Ground state tunneling doublet of NH2D: data files for SPFIT and results of fit reformatted with PIFORM.
The collected frequencies comprise of CMW, MMW, SMM and FIR
measurements, inclusive of new Lamb dip resolved hyperfine structure.
The first three quantum numbers are standard asymmetric rotor labels.
The fourth is a vibrational label serving to distinguish data subsets,
where v=0,1 or 2,3 or 4,5 are used for 0+, 0-
substates, and depend on the degree of resolution of the hyperfine
structure (only nitrogen structure, both nitrogen and deuterium, and
hyperfine unresolved, respectively). The two final, fifth and
sixth, quantum numbers are spins corresponding to inclusion of N
and D spins, respectively.
The standard PIFORM output has two additional columns of blanks inserted
in order to break the clash between the last quantum number and the
first digit of SMM frequency.
|
PAR |
LIN |
RES |
|
Ground state tunneling doublet of ND2H: data files as above.
|
|
|
|
|
|
|
|
|
|
Z.Kisiel,
"Further rotational spectroscopy of phenol: sextic centrifugal distortion and vibrational satellites"
J.Mol.Spectrosc. 386, 111630:1-9 (2022). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Ground state tunneling doublet: global fit of collected legacy data + waveguide FTMW + new MMW + cavity FTMW (input files for SPFIT and results reformatted with PIFORM). |
PAR |
LIN |
RES |
|
vb=1 satellite (244 cm-1)
|
PAR |
LIN |
RES |
|
vt=1 satellite (309 cm-1) |
PAR |
LIN |
RES |
|
v18b=1 satellite (403 cm-1) |
PAR |
LIN |
RES |
|
v16a=1 satellite (408.5 cm-1) |
PAR |
LIN |
RES |
|
vb=2 satellite (488 cm-1) |
PAR |
LIN |
RES |
|
v16b=1 satellite (503 cm-1) |
PAR |
LIN |
RES |
|
v6a=1 satellite (526 cm-1) |
PLOT
|
|
|
|
PDF file with data distribution plots for all of the fits above.
|
|
|
|
|
|
|
|
|
|
D. J. Tyree, T. W. Chapman, I. R. Medvedev, Z. Kisiel,
"Rotational spectroscopy of urea up to 500 GHz: The ground and eight
excited vibrational states"
J.Mol.Spectrosc. 390, 111706:1-11 (2022). [doi] |
|
|
|
|
|
PAR |
LIN |
RES |
|
Ground state: fit of Watson's IIIl asymmetric rotor Hamiltonian to collected spectroscopic data (input files for SPFIT and results reformatted with PIFORM). |
PAR |
LIN |
RES |
|
v1 satellite, 61(8) cm-1
|
PAR
|
LIN
|
RES
|
|
v2 and v3 satellites, coupled fit in the framework of a-axis Coriolis resonance (ca 260 cm-1, DE=1.447941(2) cm-1
|
PAR
|
LIN
|
RES
|
|
v4 and v5 satellites, coupled fit in the framework of a-axis Coriolis resonance (ca 405 cm-1, DE=17.197496(10) cm-1 |
PAR
|
LIN
|
RES
|
|
v6 satellite, 453(12) cm-1
|
PAR
|
LIN
|
RES
|
|
v7 satellite, 505(11) cm-1
|
PAR
|
LIN
|
RES
|
|
v8 satellite, 571(13) cm-1
|
|
|
|
|
|
|
|
|
|
Z.Kisiel and K.Habdas,
"Electric Dipole Moments from Stark Effect in Supersonic Expansion: n-propanol, n-butanol, and n-butyl cyanide"
Molecules 28, 1692:1-18 (2023). [doi]
|
|
|
|
|
|
|
|
|
|
n-Propanol, Aa conformer: |
ASF
|
RES
|
|
|
Determination of spectroscopic constants for use as fixed values in the dipole moment fit (input and output files for the ASFIT program)
|
TXT
|
|
|
|
The table of newly measured A and E internal rotation components and evaluation of their average frequencies for the fit above.
|
QS
|
RES
|
|
|
The data and output files for the dipole moment fit with the QSTARK program. |
|
|
|
|
|
|
|
|
|
n-Butanol, TGt conformer: |
ASF
|
RES
|
|
|
Determination of spectroscopic constants for use as fixed values in the dipole moment fit (input and output files for the ASFIT program)
|
QS
|
RES
|
|
|
The data and output files for the dipole moment fit with the QSTARK program. |
|
|
|
|
|
|
|
|
|
n-Butanol, GTg' conformer: |
ASF
|
RES
|
|
|
Determination of spectroscopic constants for use as fixed values in the dipole moment fit (input and output files for the ASFIT program) |
QS
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RES
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The data and output files for the dipole moment fit with the QSTARK program. |
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n-Propyl cyanide, AA conformer: |
PAR
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LIN
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RES
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Determination of spectroscopic constants for use as fixed values in the dipole moment fit (input files for SPFIT and results reformatted with PIFORM)
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QS
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RES
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The data and output files for the dipole moment fit with the QSTARK program. |
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n-Propyl cyanide, GA conformer: |
PAR
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LIN
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RES
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Determination of spectroscopic constants for use as fixed values in the dipole moment fit (input files for SPFIT and results reformatted with PIFORM)
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QS
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RES
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The data and output files for the dipole moment fit with the QSTARK program. |
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Calibration of Stark electrode separation (Ne carrier gas): |
QS |
RES |
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Calibration with methyl cyanide
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QS |
RES |
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Calibration with methyl iodide
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A.L.Steber, B.Temelso, Z.Kisiel, M.Schnell, and C.Perez,
"Rotational dive into the water clusters on a simple sugar substrate"
PNAS 120, e2214970120:1-8 (2023). [doi] |
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Glycolaldehyde - (H2O): |
PAR |
LIN |
RES |
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18O1 species (parent species from Aviles-Moreno et al. JACS 2006,128,10467)
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STF |
OUT |
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Fit of the partial least-squares r0 geometry (input and output for STRFIT) |
EVA |
OUT |
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O...O distances in the r0 geometry (input and output for EVAL) |
KRA |
OUT |
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Substitution, rs, coordinates of the water oxygen atom (input and output for KRA) |
FIG |
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Correlation between oxygen atom labels |
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Glycolaldehyde - (H2O)2: |
PAR |
LIN |
RES |
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0+ tunneling substate of parent isotopic species (input files for SPFIT and results reformatted with PIFORM).
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PAR |
LIN |
RES |
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18O1 species, 0+ tunneling substate |
PAR |
LIN |
RES |
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18O2 species, 0+ tunneling substate |
PAR |
LIN |
RES |
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0- tunneling substate of parent isotopic species |
PAR |
LIN |
RES |
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18O1 species, 0- tunneling substate |
PAR |
LIN |
RES |
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18O2 species, 0- tunneling substate |
STF
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OUT
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Fit of the partial least-squares r0 geometry (input and output for STRFIT) |
EVA
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OUT
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O...O distances in the r0 geometry (input and output for EVAL) |
KRA
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OUT
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Substitution, rs, coordinates of the water oxygen atoms (input and output for KRA) |
FIG
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Correlation between oxygen atom labels |
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Glycolaldehyde - (H2O)3: |
PAR
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LIN
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RES
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parent isotopic species
(input files for SPFIT and results reformatted with PIFORM)
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PAR
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LIN
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RES
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18O1 species
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PAR
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LIN
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RES
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18O2 species |
PAR
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LIN
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RES |
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18O3 species |
STF |
OUT |
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Fit of the partial least-squares r0 geometry (input and output for STRFIT) |
EVA
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OUT
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O...O distances in the r0 geometry (input and output for EVAL) |
KRA
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OUT
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Substitution, rs, coordinates of the water oxygen atoms (input and output for KRA) |
FIG |
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Correlation between oxygen atom labels |
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Glycolaldehyde - (H2O)4: |
PAR
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LIN
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RES
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parent isotopic species
(input files for SPFIT and results reformatted with PIFORM)
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PAR
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LIN
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RES
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18O1 species
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PAR
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LIN
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RES
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18O2 species |
PAR
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LIN
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RES
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18O3 species |
PAR
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LIN
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RES
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18O4 species |
STF |
OUT |
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Fit of the partial least-squares r0 geometry (input and output for STRFIT) |
EVA |
OUT |
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O...O distances in the r0 geometry (input and output for EVAL) |
KRA |
OUT |
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Substitution, rs, coordinates of the water oxygen atoms (input and output for KRA) |
FIG |
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Correlation between oxygen atom labels |
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Glycolaldehyde - (H2O)5: |
PAR
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LIN
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RES
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parent isotopic species
(input files for SPFIT and results reformatted with PIFORM)
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PAR
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LIN
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RES
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18O2 species
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PAR
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LIN
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RES
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18O3 species |
PAR
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LIN
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RES
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18O4 species |
PAR
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LIN
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RES
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18O5 species |
PAR
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LIN
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RES
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18O6 species |
STF
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OUT
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Fit of the partial least-squares r0 geometry (input and output for STRFIT)
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EVA |
OUT |
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O...O distances in the r0 geometry (input and output for EVAL) |
KRA |
OUT |
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Substitution, rs, coordinates of the water oxygen atoms (input and output for KRA) |
FIG |
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Correlation between oxygen atom labels |
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Glycolaldehyde - (H2O)6: |
PAR
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LIN
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RES
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parent isotopic species
(input files for SPFIT and results reformatted with PIFORM) |
PAR
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LIN
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RES
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18O1 species
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PAR |
LIN |
RES |
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18O2 species |
PAR |
LIN |
RES |
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18O3 species |
PAR |
LIN |
RES |
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18O4 species |
PAR |
LIN |
RES |
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18O5 species |
PAR |
LIN |
RES |
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18O6 species |
STF |
OUT |
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Fit of the partial least-squares r0 geometry (input and output for STRFIT) |
EVA |
OUT |
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O...O distances in the r0 geometry (input and output for EVAL)
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KRA |
OUT |
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Substitution, rs, coordinates of the water oxygen atoms (input and output for KRA)
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FIG |
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Correlation between oxygen atom labels
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