BROMOFORM, 2x81Br (79Br in bc plane) Thu Aug 23 08:58:47 2018 56 673 15 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 's' -444 -2 , , 12 , , -3 , 1 , 1. , -1, , 0 , ,,,,,,,,,, 's' 111 1 , ,150 , , 3 , 1 , 1 , , ,,,,,,,,,,,,, 10000 1.237589684874316E+003 1.00000000E+020 /A -10011 1.237589684874316E+003 1.00000000E-037 /A 20000 1.217392145630484E+003 1.00000000E+020 /B -20011 1.217392145630484E+003 1.00000000E-037 /B 30000 6.231575463738840E+002 1.00000000E+002 /C -30011 6.231575463738840E+002 1.00000000E-037 /C 200 -2.447668940001427E-004 1.00000000E+020 /-DJ -211 -2.447668940001427E-004 1.00000000E-037 /-DJ 1100 4.127012214544747E-004 1.00000000E+020 /-DJK -1111 4.127012214544747E-004 1.00000000E-037 /-DJK 2000 -1.870000000000060E-004 1.00000000E-037 /-DK -2011 -1.870000000000060E-004 1.00000000E-037 /-DK 40100 2.001017346027170E-006 1.00000000E+000 /d1 -40111 2.001017346027170E-006 1.00000000E-037 /d1 50000 -7.682610023596176E-008 1.00000000E+000 /d2 -50011 -7.682610023596176E-008 1.00000000E-037 /d2 300 9.255222590679600E-011 1.00000000E+000 /HJ -311 9.255222590679600E-011 1.00000000E-037 /HJ 1200 -3.692555784612709E-010 1.00000000E+000 /HJK -1211 -3.692555784612709E-010 1.00000000E-037 /HJK 2100 4.651390507388784E-010 1.00000000E+000 /HKJ -2111 4.651390507388784E-010 1.00000000E-037 /HKJ 3000 0.000000000000000E+000 1.00000000E-037 /HK -3011 0.000000000000000E+000 1.00000000E-037 /HK 40200 -8.536840022476276E-013 1.00000000E+000 /h1 -40211 -8.536840022476276E-013 1.00000000E-037 /h1 50100 1.000000000000000E-024 1.00000000E-037 /h2 -50111 1.000000000000000E-024 1.00000000E-037 /h2 60000 -1.149903386008323E-011 1.00000000E+000 /h3 -60011 -1.149903386008323E-011 1.00000000E-037 /h3 110030000 -3.476965580558784E+002 9.00000000E+000 /X_cc*3/2 220030000 -2.907629509795987E+002 9.00000000E+000 /X'_cc*3/2 -330030000 -2.907629509795987E+002 1.00000000E-037 110040000 2.138971141630389E+002 9.00000000E+000 /X(b-a)/4 220040000 -8.934909080045605E+001 9.00000000E+000 /X'(b-a)/4 -330040000 -8.934909080045605E+001 1.00000000E-037 220610000 -3.096044653022323E+002 1.00000000E+000 /X'.ab -330610000 3.096044653022323E+002 1.00000000E-037 110210000 -2.588906356813625E+002 9.00000000E+000 /X.bc 220210000 1.079067985094403E+002 9.00000000E+000 /X'.bc -330210000 1.079067985094403E+002 1.00000000E-037 220410000 -1.868753306921126E+002 1.00000000E+000 /X'.ac -330410000 1.868753306921126E+002 1.00000000E-037 10010000 1.000000000000000E-021 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 3.316185168847980E-003 1.00000000E+000 /M.bb {+IMJ -20010000 2.487138876635981E-003 1.00000000E-037 /M.aa {+IMJ -20020000 8.290462922119954E-004 1.00000000E-037 /M.bb {+IMJ -30010000 2.487138876635981E-003 1.00000000E-037 /M.aa {+IMJ -30020000 8.290462922119954E-004 1.00000000E-037 /M.bb {+IMJ 10030000 2.339982532343254E-003 1.00000000E+000 /M.cc {+IMJ -20030000 2.339982532343254E-003 1.00000000E-037 /M.cc {+IMJ -30030000 2.339982532343254E-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. ! !------------------------------------------------------------------------------- !-------------------------------------------------------------------------------