Computer-assisted analysis of singlet-triplet rotational spectra: application to case (A), case (B) and case (AB) coupling cases in polyatomic molecules

Published: 1 January 1996| Version 1 | DOI: 10.17632/3j2xcy5k4y.1
R.H. Judge, E.D. Womeldorf, R.A. Morris, D.E. Shimp, D.J. Clouthier, D.L. Joo, D.C. Moule


Abstract A non-graphical, character-based computer program for the least-squares analysis of the high-resolution rotational spectra of singlet-triplet transitions in orthorhombic molecules has been developed under the ANSI C programming language. The program is applicable to molecules which show either Hund's case (A) or case (B) or case (AB) type splittings. Up to 22 rotational, spin, centrifugal distortion and spin-centrifugal distortion constants may be varied. Only constants of the excited state m... Title of program: STROTAB Catalogue Id: ADCA_v1_0 Nature of problem The rotational analysis of the singlet-triplet electronic spectra of orthorhombic polyatomic molecules has hitherto been restricted to molecules which follow case (B) coupling [1,2]. A more general program is required to analyze spectra of molecules which exhibit case (A), case (AB) or case (B) coupling in the triplet state. Versions of this program held in the CPC repository in Mendeley Data ADCA_v1_0; STROTAB; 10.1016/0010-4655(95)00087-9 ADCA_v2_0; STROTAB version number: 2; 10.1016/j.cpc.2007.02.094 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics