Lowest order constants in the ERHAM tunneling parameters input: -------------------------------------------------------------------------------- IQ1 IQ2 MEG KAP JP KP ApJS2002(acetone) JCP1997 type type notation notation* B_K,P,R_qq' -------------------------------------------------------------------------------- energy tunneling parameters: q q' 1 0 0 0 eps_qq' eps_10,eps_01 eps_11 eps_20,eps_02 q -q' 1 0 0 0 eps_q,-q' eps_1,-1 rotational constant tunneling parameters: q q' 1 0 0 2 [A-(B+C)/2]_qq' B_020_qq' q q' 1 0 2 0 [B+C]/2_qq' B_200_qq' q q' 1 2 0 0 [B-C]/4_qq' B_002_qq' centrifugal distortion constant tunneling parameters: q q' 1 0 4 0 [Delta_J]_qq' B_400_qq' q q' 1 0 2 2 [Delta_JK]_qq' B_220_qq' q q' 1 0 0 4 [Delta_K]_qq' B_040_qq' q q' 1 2 2 0 [delta_J]_qq' B_202_qq' q q' 1 2 0 2 [delta_K]_qq' B_022_qq' q q' 1 4 0 0 [d_2]_qq' B_004_qq' q q' 1 0 6 0 [Phi_J]_qq' q q' 1 0 4 2 [Phi_JK]_qq' q q' 1 0 2 4 [Phi_KJ]_qq' q q' 1 0 0 6 [Phi_K]_qq' q q' 1 2 4 0 [phi_J]_qq' q q' 1 2 2 2 [phi_JK]_qq' q q' 1 2 0 4 [phi_K]_qq' DeltaK=1 Coriolis tunneling parameters: q q' -1 0 0 1 [G_z]_qq' B_010_qq' q q' -1 1 0 0 B_001_qq' pure rotation, S-reduction: 0 0 1 2 2 0 d1=-delta_J 0 0 1 4 0 0 d2 0 0 1 2 4 0 h1=phi_J 0 0 1 4 2 0 h2 0 0 1 6 0 0 h3 pure rotation octic constants, A-reduction: 0 0 1 0 8 0 LJ 0 0 1 0 6 2 LJJK 0 0 1 0 4 4 LJK 0 0 1 0 2 6 LKKJ 0 0 1 0 0 8 LK 0 0 1 2 6 0 lJ 0 0 1 2 4 2 lJK 0 0 1 2 2 4 lKJ 0 0 1 2 0 6 lK -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- * NOTES: q, q' indicate localised state for first and second motion resp., most common combinations are (1,0) and (0,1) while the case q=q'=0 declares pure rotation terms (first fifteen A-reduced terms are declared explicitly in lines preceding the tunneling parameter input) K,P,R define P^K, Pz^P, and (P+^R + P-^R) operators 1/ In the JCP1997 paper, p.4494 l.3 of left column this notation was originally suggested as B_K,P,R^KAP_qq' 2/ Mapping with ERHAM input is K=JP, P=KP and R=KAP so that the KAP index switches position by two columns to the right from: IQ1 IQ2 MEG KAP JP KP to: B_K,P,R_qq'= B( JP, KP, KAP)_IQ1,IQ2 when converting from ERHAM input/output to the B notation 3/ ERHASR carries out the above conversion automatically 4/ MEG = +1 for even order of angular momenta, -1 for odd (MEG=omega)