A code for analysis of the fine structure in near-rigid weakly-bonded open-shell complexes that consist of a diatomic radical in a Σ 3 state and a closed-shell molecule

Published: 1 October 2010| Version 1 | DOI: 10.17632/scr94fk2rv.1
Wafaa M. Fawzy


Abstract A FORTRAN code is developed for simulation and fitting the fine structure of a planar weakly-bonded open-shell complex that consists of a diatomic radical in a Σ3 electronic state and a diatomic or a polyatomic closed-shell molecule. The program sets up the proper total Hamiltonian matrix for a given J value and takes account of electron-spin-electron-spin, electron-spin rotation interactions, and the quartic and sextic centrifugal distortion terms within the complex. Also, R-dependence of el... Title of program: TSIG_COMP Catalogue Id: AEGM_v1_0 Nature of problem TSIG_COMP calculates frequencies, relative intensities, and expectation values of the various quantum numbers and parities of bound states involved in allowed ro-vibrational transitions in semi-rigid planar weakly-bonded open-shell complexes. The complexes of interest contain a free radical in a 3 Σ state and a closed-shell partner, where the electron-spin electron-spin interaction, electron-spin rotation interaction, and centrifugal forces significantly modify the spectral patterns. To date, ab ... Versions of this program held in the CPC repository in Mendeley Data AEGM_v1_0; TSIG_COMP; 10.1016/j.cpc.2010.06.042 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics