CF3CCl3, 1x37Cl (ab): 0=cavity 1=chirp 2=lit 3=IFMMW Sat Aug 25 12:14:53 2018 42 1030 5 0 0.0000E+000 4.0000E+002 1.0000E+000 1.0000000000 a -444 4 , 0 , 11 , , 1 , , , -1 , , 0 , a -444 1 , 0 , 11 , , 1 , , , -1 , , 0 , a -111 2 , 0 , 56 , , 1 , , , -1 , , 0 , a -111 3 , 0 , 115 , , 1 , , , , , 0 , 10099 1.307886535545897E+003 1.00000000E+000 /A 20099 1.106662368786236E+003 1.00000000E+000 /B 30099 1.093811666096557E+003 1.00000000E+000 /C 299 -5.577771530519312E-005 1.00000000E+000 /-DJ 1199 -2.000538437460147E-005 1.00000000E+000 /-DJK 2099 2.526000000000000E-005 1.00000000E-037 /-DK 40199 -8.983466232380803E-007 1.00000000E+000 /-dJ 41099 -3.082920706678456E-005 1.00000000E+000 /-dK 399 3.738524315820720E-012 1.00000000E+000 / HJ 1299 -0.000000000000000E+000 1.00000000E-037 / HJK 2199 -0.000000000000000E+000 1.00000000E-037 / HKJ 3099 -0.000000000000000E+000 1.00000000E-037 / HK 40299 0.000000000000000E+000 1.00000000E-037 /hJ 41199 0.000000000000000E+000 1.00000000E-037 /hJK 42099 0.000000000000000E+000 1.00000000E-037 /hK 60099 0.000000000000000E+000 1.00000000E-037 /h3 110010099 2.830471122120980E+001 1.00000000E+000 /37Cl:1.5Xa 110040099 -2.122484660985147E+001 1.00000000E+000 /X(b-c)/4 110610099 -3.317956952690659E+001 5.00000000E+001 /Xab 220010099 4.384137865018041E+001 1.00000000E+000 /35Cl:1.5Xa -330010099 4.384137865018041E+001 1.00000000E-037 220040099 1.349651804875845E+001 1.00000000E+000 /X(b-c)/4 -330040099 1.349651804875845E+001 1.00000000E-037 220610099 1.813035140801818E+001 5.00000000E+001 /Xab -330610099 1.813035140801818E+001 1.00000000E-037 220410099 -3.045848340135168E+001 1.00000000E+001 /Xac -330410099 3.045848340135168E+001 1.00000000E-037 220210099 4.963611657780479E+001 1.00000000E+001 /Xbc -330210099 -4.963611657780479E+001 1.00000000E-037 10010099 6.267000000000001E-004 1.00000000E-037 /M.aa {+IMJ -20010000 7.528000000000005E-004 1.00000000E-037 /M.aa {+IMJ -30010000 7.528000000000005E-004 1.00000000E-037 /M.aa {+IMJ 10020099 1.000000000000000E-020 1.00000000E-037 /M.bb {+IMJ -20020099 2.500000000000001E-021 1.00000000E-037 /M.bb {+IMJ -20030099 7.500000000000014E-021 1.00000000E-037 /M.cc {+IMJ -30020099 2.500000000000001E-021 1.00000000E-037 /M.bb {+IMJ -30030099 7.500000000000014E-021 1.00000000E-037 /M.cc {+IMJ 10030099 5.167000000000000E-004 1.00000000E-037 /M.cc {+IMJ -20020099 4.655000000000000E-004 1.00000000E-037 /M.bb {+IMJ -30020099 4.655000000000000E-004 1.00000000E-037 /M.bb {+IMJ -20030099 1.552000000000000E-004 1.00000000E-037 /M.cc {+IMJ -30030099 1.552000000000000E-004 1.00000000E-037 /M.cc {+IMJ ! !------------------------------------------------------------------------------- ! Explanatory notes: !------------------------------------------------------------------------------- ! ! Symmetric top quantisation was used for all isotopic species (even the ! asymmetric top ones) and the quantum numbers are ! J K v F1 F2 F for the parent, 1x37Cl and 2x37Cl species ! J K F1 F2 F 0 for the 3x37Cl species, for which there is only one data subset ! ! The states with vibrational labels 0,1 for the parent, 1x37Cl and 2x37Cl ! species cater for data with fully resolved hyperfine structure of the three ! chlorine atoms. ! ! The spinless state(s) with vibrational label 2,3 for the parent species and ! 37Cl1 species deal with the hyperfine unresolved mmw transitions. ! ! The rotational and centrifugal distortion constants for all states with ! different v indices are set to be equal. ! !----------------------------------------------------------------------- ! ! The linear dependencies built in between the inertial quadrupole ! tensor elements for the symmetric species are according to eq.(2) ! or eq.(9) of the paper. ! ! If the selected Cl_1 nucleus is positioned in the ab inertial plane ! then the quadrupole constants for the remaining two nuclei Cl2 and Cl3 ! are: ! ! (chi_aa)_2,3 = (chi_aa)_1 ! (chi_bb-chi_cc)_2,3 = -(1/2) (chi_bb-chi_cc)_1 ! (chi_ab)_2,3 = -(1/2) (chi_ab)_1 ! (chi_ac)_2,3 = +- (sqrt(3)/2) (chi_ab)_1 ! (chi_bc)_2,3 = -+ sqrt(3)/4 (chi_bb-chi_cc)_1 ! ! If the selected Cl_1 nucleus is positioned in the ac inertial plane ! then: ! ! (chi_aa)_2,3 = (chi_aa)_1 ! (chi_bb-chi_cc)_2,3 = -(1/2) (chi_bb-chi_cc)_1 ! (chi_ab)_2,3 = -+ (sqrt(3)/2) (chi_ac)_1 ! (chi_ac)_2,3 = -(1/2) (chi_ac)_1 ! (chi_bc)_2,3 = -+ (sqrt(3)/4) (chi_bb-chi_cc)_1 ! ! In both cases only three adjustable parameters for Cl1 need to be employed. ! ! ! In the asymmetric species the single nucleus of a given isotope (Cl1) ! is positioned in a symmetry plane: ! in the 1x37Cl species the 37Cl nucleus is in the ab plane ! in the 2x37Cl species the 35Cl nucleus is in the ac plane ! ! There are then three adjustable constants for Cl1, and five (two diagonal ! and three off diagonal) for the pair of the symmetry identical ! out of plane nuclei Cl2 and Cl3. ! !----------------------------------------------------------------------- ! ! Spin rotation is set up with analogues of Eq.(2,9) written for the ! M tensors of Cl2 and Cl3 nuclei, with all off diagonal terms set to zero. ! ! Since there is no simplifying condition on the trace of the M tensor ! it is necessary to fit all three diagonal M components using: ! ! M_aa_2,3 = M_aa_1 ! M_bb_2,3 = (1/4) ( M_bb+3 M_cc)_1 ! M_cc_2,3 = (1/4) (3 M_bb+ M_cc)_1 ! ! It turns out that M_bb_1 is not determinable and is set to zero, so ! that: ! M_bb_2,3 = (3/4) M_cc)_1 ! M_cc_2,3 = (1/4) M_cc)_1 ! ! ! Note that the spin-rotation Hamiltonian in SPFIT is H_sr=+I.M.J, in contrast to ! H_sr=-I.M.J also present in the literature. ! !------------------------------------------------------------------------------- !-------------------------------------------------------------------------------