chloroform, 35.Cl1 in the ac plane Thu Aug 09 16:21:50 2018 50 247 2 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 's' -444 -2 , , , , -3 , 1 , 1 , -1 , , 's' 111 1 , , , , 3 , 1 , 1 , , , 10000 3.302075588166670E+003 1.00000000E+000 / A -20000 3.302075588166670E+003 1.00000000E-037 / B -10011 3.302075588166670E+003 1.00000000E-037 / A -20011 3.302075588166670E+003 1.00000000E-037 / B 30000 1.713550000000000E+003 1.00000000E-037 / C -30011 1.713550000000000E+003 1.00000000E-037 / C 200 -1.511506268742228E-003 1.00000000E+000 /-DJ -211 -1.511506268742228E-003 1.00000000E-037 /-DJ 1100 2.517520082042029E-003 1.00000000E+000 /-DJK -1111 2.517520082042029E-003 1.00000000E-037 /-DJK 2000 -1.144000000000000E-003 1.00000000E-035 /-DK -2011 -1.144000000000000E-003 1.00000000E-037 /-DK 300 1.228689679700913E-009 1.00000000E+000 /HJ -311 1.228689679700913E-009 1.00000000E-037 /HJ 1200 -4.957962744879426E-009 1.00000000E+000 /HJK -1211 -4.957962744879426E-009 1.00000000E-037 /HJK 2100 6.285418557782980E-009 1.00000000E+000 /HKJ -2111 6.285418557782980E-009 1.00000000E-037 /HKJ 3000 1.000000000000000E-025 1.00000000E-035 /HK -3011 1.000000000000000E-025 1.00000000E-037 /HK 60000 1.500700000000000E-010 1.00000000E-035 /h3 -60011 1.500700000000000E-010 1.00000000E-037 /h3 400 1.000000000000000E-025 1.00000000E-035 / LJ -411 1.000000000000000E-025 1.00000000E-037 / LJ 110030000 4.296544136744473E+001 1.00000000E+002 /chi.cc*3/2 -220030000 4.296544136744473E+001 1.00000000E-037 /chi.cc*3/2 -330030000 4.296544136744473E+001 1.00000000E-037 110040000 2.675452450588380E+001 1.00000000E+002 /chi(b-a)/4 -220040000 -1.337726225293139E+001 1.00000000E-037 /chi(b-a)/4 -330040000 -1.337726225293139E+001 1.00000000E-037 -220610000 4.634019577270114E+001 1.00000000E-037 /chi.ab -330610000 -4.634019577270114E+001 1.00000000E-037 110410000 3.413702182776566E+001 1.00000000E+002 /chi.ac -220410000 -1.706851092043925E+001 1.00000000E-037 /chi.ac -330410000 -1.706851092043925E+001 1.00000000E-037 -220210000 2.956352810750174E+001 1.00000000E-037 /chi.bc -330210000 -2.956352810750174E+001 1.00000000E-037 10010000 1.000000000000000E-020 1.00000000E-037 /M.aa {+IMJ -20010000 2.500000000000001E-021 1.00000000E-037 /M.aa {+IMJ -20020000 7.500000000000014E-021 1.00000000E-037 /M.bb {+IMJ -30010000 2.500000000000001E-021 1.00000000E-037 /M.aa {+IMJ -30020000 7.500000000000014E-021 1.00000000E-037 /M.bb {+IMJ 10020000 1.615876025528075E-003 1.00000000E+000 /M.bb {+IMJ -20010000 1.211907019146056E-003 1.00000000E-037 /M.aa {+IMJ -20020000 4.039690063820189E-004 1.00000000E-037 /M.bb {+IMJ -30010000 1.211907019146056E-003 1.00000000E-037 /M.aa {+IMJ -30020000 4.039690063820189E-004 1.00000000E-037 /M.bb {+IMJ 10030000 8.392741148148297E-004 1.00000000E+000 /M.cc {+IMJ -20030000 8.392741148148297E-004 1.00000000E-037 /M.cc {+IMJ -30030000 8.392741148148297E-004 1.00000000E-037 /M.cc {+IMJ ! !------------------------------------------------------------------------------- ! Explanatory notes: !------------------------------------------------------------------------------- ! ! The state with vibrational label 0 caters for the fully resolved ! hyperfine structure of the three chorine atoms. ! ! The spinless state with vibrational label 1 deals with the hyperfine ! unresolved mmw transitions. ! ! The rotational and centrifugal distortion constants for the two states ! are set to be equal. ! !----------------------------------------------------------------------- ! ! The linear dependences built in between the inertial quadrupole ! tensor elements are according to eq.(2) of the paper, from which 1 it transpires that: ! ! (chi_aa-chi_bb)_2,3 = -(1/2) (chi_aa-chi_bb)_1 ! (chi_ab)_2,3 = +- (sqrt(3)/4) (chi_aa-chi_bb)_1 ! (chi_ac)_2,3 = -(1/2) (chi_ac)_1 ! (chi_bc)_2,3 = +- (sqrt(3)/2) (chi_ac)_1 ! !----------------------------------------------------------------------- ! ! Spin rotation is set up with an analogue of Eq.(2) written for the ! M tensors of Cl2 and Cl3 nuclei. Since there is no condition on the trace ! of the M tensor two component linear combinations have to be used: ! ! M_aa_2,3 = (1/4) ( M_aa+3 M_bb)_1 ! M_bb_2,3 = (1/4) (3 M_aa+ M_bb)_1 ! ! although it turns out that M_aa_1 is not determinable and is set to zero. ! ! The M_cc values for all three nuclei are equal. ! ! The M values for 35Cl and 37Cl nuclei are also assumed to be equal. ! !-----------------------------------------------------------------------