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

Published: 1 January 1989| Version 1 | DOI: 10.17632/7w6pcb749c.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: SPECTRA Catalogue Id: ABLA_v1_0 Nature of problem SPECTRA generates synthetic, frequency ordered, stick spectra as a function of temperature. Integrated absorption coefficients can be calculated if the necessary data to calculate the partition function is supplied. Versions of this program held in the CPC repository in Mendeley Data abla_v1_0; SPECTRA; 10.1016/0010-4655(89)90074-X abla_v2_0; SPECTRA; 10.1016/0010-4655(93)90048-H abla_v3_0; SPECTRA; 10.1016/j.cpc.2003.10.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics