Bromoform, 3x81Br (atom in ac plane) Thu Aug 23 09:01:50 2018 44 477 4 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 's' -444 -2 ,-11, 15, ,-3 , 1. , 1. ,-1,,,,,,,,,,,,, 's' 111 1 ,-145 , 150, , 3 , 1 , 1 ,,,,,,,,,,,, 10000 1.217383117123948E+003 1.00000000E+002 / A -10011 1.217383117123948E+003 1.00000000E-037 / A -20000 1.217383117123948E+003 1.00000000E-037 / B -20011 1.217383117123948E+003 1.00000000E-037 / B 30000 6.180356684023170E+002 1.00000000E+002 / C -30011 6.180356684023170E+002 1.00000000E-037 / C 200 -2.408134721194487E-004 1.00000000E+002 /-DJ -211 -2.408134721194487E-004 1.00000000E-037 /-DJ 1100 4.061717775600367E-004 1.00000000E+002 /-DJK -1111 4.061717775600367E-004 1.00000000E-037 /-DJK 2000 -1.841000000000060E-004 1.00000000E-037 /-DK -2011 -1.841000000000060E-004 1.00000000E-037 /-DK 300 8.868382523052296E-011 1.00000000E+000 / HJ -311 8.868382523052296E-011 1.00000000E-037 / HJ 1200 -3.584702523817807E-010 1.00000000E+000 / HJJK -1211 -3.584702523817807E-010 1.00000000E-037 / HJJK 2100 4.527018654347582E-010 1.00000000E+000 / HJKK -2111 4.527018654347582E-010 1.00000000E-037 / HJKK 110030000 -2.906651929024716E+002 1.00000000E+003 /chi.cc*3/2 -220030000 -2.906651929024716E+002 1.00000000E-037 /chi.cc*3/2 -330030000 -2.906651929024716E+002 1.00000000E-037 110040000 -1.787196368727248E+002 9.00000000E+003 /chi(b-a)/4 -220040000 8.935981843636246E+001 1.00000000E-037 /chi(a-b)/8 -330040000 8.935981843636246E+001 1.00000000E-037 -220610000 -3.095514913721291E+002 1.00000000E-037 /chi.ab -330610000 3.095514913721291E+002 1.00000000E-037 110410000 -2.159559999202092E+002 9.00000000E+002 /chi.ac -220410000 1.079779999601044E+002 1.00000000E-037 /chi.ac -330410000 1.079779999601044E+002 1.00000000E-037 -220210000 -1.870233820470535E+002 1.00000000E-037 /chi.bc -330210000 1.870233820470535E+002 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 2.603968667571289E-003 1.00000000E+000 /M.bb {+IMJ -20010000 1.952976500678468E-003 1.00000000E-037 /M.aa {+IMJ -20020000 6.509921668928222E-004 1.00000000E-037 /M.bb {+IMJ -30010000 1.952976500678468E-003 1.00000000E-037 /M.aa {+IMJ -30020000 6.509921668928222E-004 1.00000000E-037 /M.bb {+IMJ 10030000 2.398858048654702E-003 1.00000000E+000 /M.cc {+IMJ -20030000 2.398858048654702E-003 1.00000000E-037 /M.cc {+IMJ -30030000 2.398858048654702E-003 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 I F for the HCBr3 species ! J K F1 I F for the DCBr3 species ! ! The state with vibrational label 0 caters for the fully resolved ! hyperfine structure of the three bromine 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 dependencies built in between the inertial quadrupole ! tensor elements for the symmetric species are according to eq.(2) ! or eq.(4) of the paper. ! ! If the selected Br_1 nucleus is positioned in the ac inertial plane ! then the quadrupole constants for the remaining two nuclei Br2 and Br3 ! are: ! ! (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 ! ! If the selected Br_1 nucleus is positioned in the bc inertial plane ! then: ! ! (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_bc)_2,3 = -(1/2) (chi_bc)_1 ! (chi_ac)_2,3 = +- (sqrt(3)/2) (chi_bc)_1 ! ! In both cases only three adjustable parameters need to be employed. ! ! ! In the asymmetric species the single nucleus of a given isotope (Br1) ! is positioned in a symmetry plane: ! in the (79Br)_2(81Br) species the 81Br nucleus is in the ac plane ! in the (79Br)(81Br)_2 species the 79Br nucleus is in the bc plane ! ! There are then three adjustable constants for Br1, and five (two diagonal ! and three off diagonal) for the pair of the symmetry identical ! out of plane nuclei Br2 and Br3. ! !----------------------------------------------------------------------- ! ! Spin rotation is set up with analogues of Eq.(1,2) written for the ! M tensors of Br2 and Br3 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 = (1/4) ( M_aa+3 M_bb)_1 ! M_bb_2,3 = (1/4) (3 M_aa+ M_bb)_1 ! M_cc_2,3 = M_cc_1 ! ! It turns out that M_aa_1 is not determinable and is set to zero, so ! that: ! M_aa_2,3 = (3/4) M_bb)_1 ! M_bb_2,3 = (1/4) M_bb)_1 ! ! The M values for 79Br and 81Br nuclei are also assumed to be equal. ! !------------------------------------------------------------------------------- !-------------------------------------------------------------------------------