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

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

Description

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: DIPOLE Catalogue Id: ABJZ_v1_0 Nature of problem DIPOLE calculates dipole transition intensities between previously calculated wavefunction for both rotational and ro-vibrational transitions. Versions of this program held in the CPC repository in Mendeley Data abjz_v1_0; DIPOLE; 10.1016/0010-4655(89)90074-X abjz_v2_0; DIPOLE; 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)

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