CF3CCl3, 2x37Cl: ac 35Cl, 0=cavity 1=chirp 2=lit Sat Aug 25 12:26:05 2018 42 288 7 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 a -444 3 , 0 , 11 , , 1 , , , -1 , , 1 , a -444 1 , 0 , 11 , , 1 , , , -1 , , 1 , s -111 2 , 0 , 30 , , 1 , , , , , , 10099 1.289256950282035E+003 1.00000000E+001 /A 20099 1.096164280538103E+003 1.00000000E+000 /B 30099 1.082640572127852E+003 1.00000000E+000 /C 299 -5.373000000000002E-005 1.00000000E-037 /-DJ 1199 -2.794000000000000E-005 1.00000000E-037 /-DJK 2099 3.019000000000000E-005 1.00000000E-037 /-DK 40199 -8.273000000000022E-007 1.00000000E-037 /-dJ 41099 2.886000000000002E-005 1.00000000E-037 /-dK 399 -0.000000000000000E+000 1.00000000E-037 / 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 4.582410681208553E+001 1.00000000E+000 /35Cl:1.5Xa 110040099 2.857217415149092E+001 1.00000000E+000 /X(b-c)/4 110410099 -3.372835165133729E+001 5.00000000E+001 /Xac 220010099 3.066021135186529E+001 1.00000000E+000 /37Cl:1.5Xa -330010099 3.066021135186529E+001 1.00000000E-037 220040099 -1.127996764765397E+001 1.00000000E+000 /X(b-c)/4 -330040099 -1.127996764765397E+001 1.00000000E-037 220410099 1.532829342171684E+001 5.00000000E+001 /Xac -330410099 1.532829342171684E+001 1.00000000E-037 220610099 -2.705700998800421E+001 5.00000000E+001 /Xab -330610099 2.705700998800421E+001 1.00000000E-037 220210099 3.685974168253932E+001 5.00000000E+001 /Xbc -330210099 -3.685974168253932E+001 1.00000000E-037 10010099 7.528000000000005E-004 1.00000000E-037 /M.aa {+IMJ -20010099 6.267000000000001E-004 1.00000000E-037 /M.aa {+IMJ -30010099 6.267000000000001E-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 6.207000000000005E-004 1.00000000E-037 /M.cc {+IMJ -20020099 3.875000000000000E-004 1.00000000E-037 /M.bb {+IMJ -30020099 3.875000000000000E-004 1.00000000E-037 /M.bb {+IMJ -20030099 1.292000000000000E-004 1.00000000E-037 /M.cc {+IMJ -30030099 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. ! !------------------------------------------------------------------------------- !-------------------------------------------------------------------------------