Single 37Cl chloroform with 37Cl in the ac plane Thu Aug 09 16:34:16 2018 50 547 3 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 's' -444 -2 , , , , -3 , 1 , 1 , -1 , , 's' 111 1 , , , , 3 ,64 ,64 , , , 10000 3.301863781262757E+003 1.00000000E+020 /A -10011 3.301863781262757E+003 1.00000000E-037 /A 20000 3.187126983935912E+003 1.00000000E+020 /B -20011 3.187126983935912E+003 1.00000000E-037 /B 30000 1.682125163137921E+003 1.00000000E+020 /C -30011 1.682125163137921E+003 1.00000000E-037 /C 200 -1.461250967360738E-003 1.00000000E+020 /-DJ -211 -1.461250967360738E-003 1.00000000E-037 /-DJ 1100 2.433117655461296E-003 1.00000000E+020 /-DJK -1111 2.433117655461296E-003 1.00000000E-037 /-DJK 2000 -1.105000000000000E-003 1.00000000E-035 /-DK -2011 -1.105000000000000E-003 1.00000000E-037 /-DK 40100 2.557737865275206E-005 1.00000000E+020 /d1 -40111 2.557737865275206E-005 1.00000000E-037 /d1 50000 9.186800283532588E-007 1.00000000E+020 /d2 -50011 9.186800283532588E-007 1.00000000E-037 /d2 300 1.179438109313356E-009 1.00000000E+020 /HJ -311 1.179438109313356E-009 1.00000000E-037 /HJ 1200 -4.986211334011755E-009 1.00000000E+020 /HJK -1211 -4.986211334011755E-009 1.00000000E-037 /HJK 2100 6.991392104966782E-009 1.00000000E+020 /HKJ -2111 6.991392104966782E-009 1.00000000E-037 /HKJ 60000 1.576479135773383E-010 1.00000000E+020 /h3 -60011 1.576479135773383E-010 1.00000000E-037 /h3 110030000 3.398629127302488E+001 9.99999970E+000 /chi.cc*3/2 110040000 2.110772818179677E+001 9.99999970E+000 /chi(b-a)/4 110410000 2.651934356408321E+001 9.99999970E+000 /chi.ac 220030000 4.288341897571170E+001 1.00000000E+000 /chi.cc*3/2 -330030000 4.288341897571170E+001 1.00000000E-037 220040000 -1.339125395221983E+001 1.00000000E+000 /chi(b-a)/4 -330040000 -1.339125395221983E+001 1.00000000E-037 220610000 4.629009948261591E+001 1.00000000E+000 /chi.ab -330610000 -4.629009948261591E+001 1.00000000E-037 220210000 2.966510568665320E+001 1.00000000E+000 /chi.bc -330210000 -2.966510568665320E+001 1.00000000E-037 220410000 -1.715356065555188E+001 1.00000000E+000 /chi.ac -330410000 -1.715356065555188E+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 1.515646027202494E-003 1.00000000E+000 /M.bb {+IMJ -20010000 1.136734520401870E-003 1.00000000E-037 /M.aa {+IMJ -20020000 3.789115068006235E-004 1.00000000E-037 /M.bb {+IMJ -30010000 1.136734520401870E-003 1.00000000E-037 /M.aa {+IMJ -30020000 3.789115068006235E-004 1.00000000E-037 /M.bb {+IMJ 10030000 9.820277473785845E-004 1.00000000E+000 /M.cc {+IMJ -20030000 9.820277473785845E-004 1.00000000E-037 /M.cc {+IMJ -30030000 9.820277473785845E-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. ! !-----------------------------------------------------------------------