Bromoform, 3x79Br (atom in ac plane) Wed Aug 22 23:05:35 2018 44 498 5 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 's' -444 -2 , , 8 , , -3 ,1 , 1. , -1, , 0 ,, 's' 111 1 , ,130 , , 3 ,1 ,1 ,,,,,,,,,,,,,,, 10000 1.247715119553304E+003 1.00000000E+002 / A -10011 1.247715119553304E+003 1.00000000E-037 / A -20000 1.247715119553304E+003 1.00000000E-037 / B -20011 1.247715119553304E+003 1.00000000E-037 / B 30000 6.336714944869046E+002 1.00000000E+002 / C -30011 6.336714944869046E+002 1.00000000E-037 / C 200 -2.526885601154510E-004 1.00000000E+002 /-DJ -211 -2.526885601154510E-004 1.00000000E-037 /-DJ 1100 4.261406614458452E-004 1.00000000E+002 /-DJK -1111 4.261406614458452E-004 1.00000000E-037 /-DJK 2000 -1.931000000000060E-004 1.00000000E-037 /-DK -2011 -1.931000000000060E-004 1.00000000E-037 /-DK 300 9.604884261899937E-011 1.00000000E+002 / HJ -311 9.604884261899937E-011 1.00000000E-037 / HJ 1200 -3.811668321284379E-010 1.00000000E+002 / HJJK -1211 -3.811668321284379E-010 1.00000000E-037 / HJJK 2100 4.310662060913385E-010 1.00000000E+002 / HJKK -2111 4.310662060913385E-010 1.00000000E-037 / HJKK 110030000 -3.479447172223241E+002 1.00000000E+002 /chi.cc*3/2 -220030000 -3.479447172223241E+002 1.00000000E-037 /chi.cc*3/2 -330030000 -3.479447172223241E+002 1.00000000E-037 110040000 -2.139369372432790E+002 1.00000000E+002 /chi(b-a)/4 -220040000 1.069684686216398E+002 1.00000000E-037 /chi(a-b)/8 -330040000 1.069684686216398E+002 1.00000000E-037 -220610000 -3.705496466357216E+002 1.00000000E-037 /chi.ab -330610000 3.705496466357216E+002 1.00000000E-037 110410000 -2.585222774531835E+002 1.00000000E+002 /chi.ac -220410000 1.292611387265921E+002 1.00000000E-037 /chi.ac -330410000 1.292611387265921E+002 1.00000000E-037 -220210000 -2.238868599802259E+002 1.00000000E-037 /chi.bc -330210000 2.238868599802259E+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 4.177494919340869E-003 1.00000000E+000 /M.bb {+IMJ -20010000 3.133121189505649E-003 1.00000000E-037 /M.aa {+IMJ -20020000 1.044373729835217E-003 1.00000000E-037 /M.bb {+IMJ -30010000 3.133121189505649E-003 1.00000000E-037 /M.aa {+IMJ -30020000 1.044373729835217E-003 1.00000000E-037 /M.bb {+IMJ 10030000 1.565528155970012E-003 1.00000000E+000 /M.cc {+IMJ -20030000 1.565528155970012E-003 1.00000000E-037 /M.cc {+IMJ -30030000 1.565528155970012E-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. ! !------------------------------------------------------------------------------- !-------------------------------------------------------------------------------