A program suite for the calculation of ro-vibrational spectra of triatomic molecules

Published: 1 January 1989| Version 1 | DOI: 10.17632/btwyxkfrs5.1
Jonathan Tennyson, Steven Miller


Abstract A program suite for the calculation of ro-vibrational eigenfunctions of triatomic molecules is presented. The suite enables first principles calculations - starting from a set of basis functions and electronic potential energy and dipole surfaces - of the energy levels, transition frequencies and synthetic stick spectra to be made. The suite is based around the main driver program TRIATOM. This has been improved, to make more efficient use of vector processors and available memory, and genera... Title of program: TRIATOM Catalogue Id: ABJW_v1_0 Nature of problem TRIATOM calculates the bound ro-vibrational levels of a triatomic system using the generalized body-fixed coordinates developed by Sutcliffe and Tennyson. Versions of this program held in the CPC repository in Mendeley Data abjw_v1_0; TRIATOM; 10.1016/0010-4655(89)90074-X abjw_v2_0; TRIATOM; 10.1016/0010-4655(93)90048-H This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics