CF3CCl3, 3x37Cl: only cavity data Sat Aug 25 12:29:20 2018 36 66 3 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 s -444 1 0 , ,, 1 , , , , , 1 ,,,, 10000 1.270590000000000E+003 1.00000000E-037 /A 20000 1.078891034155410E+003 1.00000000E+000 /B -30000 1.078891034155410E+003 1.00000000E-037 /C 200 -5.309000000000007E-005 1.00000000E-037 /-DJ 1100 -2.550000000000000E-005 1.00000000E-037 /-DJK 2000 2.848000000000000E-005 1.00000000E-037 /-DK 300 -0.000000000000000E+000 1.00000000E-037 / HJ 1200 -0.000000000000000E+000 1.00000000E-037 / HJK 2100 0.000000000000000E+000 1.00000000E-037 / HKJ 3000 0.000000000000000E+000 1.00000000E-037 / HK 60000 -0.000000000000000E+000 1.00000000E-037 /h3 110010000 3.257421548005340E+001 1.00000000E+000 /Cl:1.5Xaa -220010000 3.257421548005340E+001 1.00000000E-037 -330010000 3.257421548005340E+001 1.00000000E-037 110040000 -2.193076658303138E+001 1.00000000E+000 /chi(b-c)/4 -220040000 1.096537829293415E+001 1.00000000E-037 /-1/2 -330040000 1.096537829293415E+001 1.00000000E-037 /-1/2 -220210000 3.798520072596686E+001 1.00000000E-037 /chi.bc -330210000 -3.798520072596686E+001 1.00000000E-037 110610000 -2.959594454003497E+001 5.00000000E+001 /chi.ab -220610000 1.479797227001749E+001 1.00000000E-037 /-1/2 -330610000 1.479797227001749E+001 1.00000000E-037 /-1/2 -220410000 -2.563084169126075E+001 1.00000000E-037 /chi.ac -330410000 2.563084169126075E+001 1.00000000E-037 /-r3/2 10010000 6.267000000000001E-004 1.00000000E-037 /M.aa {+IMJ -20010000 6.267000000000001E-004 1.00000000E-037 /M.aa {+IMJ -30010000 6.267000000000001E-004 1.00000000E-037 /M.aa {+IMJ -20020000 2.500000000000001E-021 1.00000000E-037 /M.bb {+IMJ -20030000 7.500000000000014E-021 1.00000000E-037 /M.cc {+IMJ -30020000 2.500000000000001E-021 1.00000000E-037 /M.bb {+IMJ -30030000 7.500000000000014E-021 1.00000000E-037 /M.cc {+IMJ 10030000 5.167000000000000E-004 1.00000000E-037 /M.cc {+IMJ -20020000 3.875000000000000E-004 1.00000000E-037 /M.bb {+IMJ -30020000 3.875000000000000E-004 1.00000000E-037 /M.bb {+IMJ -20030000 1.292000000000000E-004 1.00000000E-037 /M.cc {+IMJ -30030000 1.292000000000000E-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. ! !------------------------------------------------------------------------------- !-------------------------------------------------------------------------------