| NSYM |
Hyperfine
structure in a linear/symmetric rotor with a single quadrupolar nucleus
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This is a simple
predictive program as found in the (now defunct) EXETER, UK rotational spectroscopy group of A.C.Legon. The changes made
concern only commenting and output.
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| ASQ1P |
Prediction of
hyperfine structure in a rotor with a single quadrupolar nucleus
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This
program calculates the nuclear quadrupole splitting structure for an
asymmetric top with a single quadrupolar nucleus. The calculation is
only first order but the program is tailored towards producing quick
diagnostic plots for confrontation with spectra.
ASQ1P
calculates frequency shifts, relative intensities, as well as
coefficients a and b of χaa
and χbb
in the expression:
ν hyperfine
= ν hyperfinefree
+ a χaa
+ b χbb
These
coefficients can then be used in an external least squares program to
fit χaa
and χbb
from just the splittings, and/or to derive hyperfine free transition
frequencies.
The
recommended extension for data is .ASQ
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| ASQ1P.FOR |
The
listing |
| ASQ1P.EXE |
Windows executable |
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| H2OHCLAR.ASQ |
Specimen
data set for the trimer (H2O...HCl)...Ar.
Please note that, as implied by the
primes, the quantum numbers of the upper level should come first. If
the transition declared in this way is a P-type transition (J'
< J'') then you will find that in the output the program
will change the arrow direction and the order of the labels. The arrow
direction will still be consistent with the implication in the input
that E(J') > E(J''). When in
doubt you can always check against Appendix I of the 3rd edition of
Gordy&Cook.
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| H2OHCLAR.RES |
Results file for the data above |
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 |
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| Q2FIT |
Fitting of nuclear
quadrupole coupling in a rotor with up to 2 quadrupolar nuclei
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The
program has an excellent pedigree since its predecessor was written in
Flygare's group (by W.G.Read). Q2FIT fits transitions assigned in the I,F
coupling scheme of the two nuclear spins with rotation, the calculation
is in full diagonalization and includes spin-rotation and spin-spin
terms. We have actually switched to SPFIT for such problems, but Q2FIT is sometimes useful for comparisons.
The
main limitation is that on the fitted off-diagonal quadrupolar tensor
components, since only either χab
or χac can be fitted. There is also no
factorisation.
The
recommended that extension for data files is .Q2S
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| Q2FIT.FOR |
The
listing |
| Q2FIT.EXE |
Windows executable |
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| VHCL.Q2S |
The data set for the
H-bonded complex vinyl fluoride...HCl (only the Cl nucleus), for which
a particularly strong quadrupole mediated perturbation has been fitted,
J.Chem.Phys. 93,3054(1990) |
| VHCL.RES |
Results for the above |
| ARCLCN.Q2S |
The data set for the
vdWaals complex Ar...ClCN (Cl and N nuclei) set up from results in J.Chem.Phys.
75,631(1981) and reproducing the constants therein |
| ARCLCN.RES |
Results for the above |
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| QDIAG |
Diagonalization of the
inertial quadrupole tensor (with errors)
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| QPRINC |
Rotation of the
nuclear quadrupole tensor
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QDIAG
diagonalizes the inertial quadrupole tensor and the features are as
follows:
- calculation of principal tensor components
and of their errors
- calculation of direction cosines and of their
errors
- calculation of quadrupolar rotation angles
and of their errors
- constants fitted by SPFIT, i.e. (3/2)χaa, (χbb-χcc)/4
etc. can be used directly
- input is always taken from the top of the
file QDIAG.INP, so that the remainder of the file can be used for storage, such as previous matched versions of inputs and outputs
- there is no explicit output to disk so for
hardcopy use a pipeline such as QDIAG>qdiag.out
QDIAG
should be run from a Command Prompt window (the old MS-DOS window) or
the current PowerShell, in order to see the screen output. The
directory in which this window is open should contain the QDIAG.INP file.
QPRINC
serves to predict the inertial tensor from guessed principal quadrupole
components and the angular difference between the inertial and
principal quadrupole tensors. As for QDIAG the data is taken automatically from the top of the file QPRINC.INP, and if
you want hardcopy use the pipeline QPRINC>qprinc.out.
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| QDIAG.FOR |
The
listing |
| QDIAG.EXE |
Windows executable |
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| QDIAG.INP |
Several examples of
literature tensors for QDIAG. Only the top declaration is read by the program. |
| QDIAG.OUT |
Results for the data
set as above obtained with the pipeline command QDIAG>qdiag.out |
| QDIAGA.OUT |
Results for diagonal quadrupole components
specified as (3/2)χaa
and (χbb-χcc)/4
obtained by bringing one of the lower declarations in QDIAG.INP to the top. |
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| QPRINC.FOR |
The listing |
| QPRINC.EXE |
Windows executable |
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| QPRINC.INP |
Specimen data,
rotation is only in the ab=xz plane |
| QPRINC.OUT |
Results for the above |
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