Triatom: programs for the calculation of ro-vibrational spectra of triatomic molecules

Published: 1 January 1993| Version 1 | DOI: 10.17632/jft6gn5hc6.1
Jonathan Tennyson, Steven Miller, C.Ruth Le Sueur


Abstract The TRIATOM program suite calculates energy levels, wavefunctions, and where appropriate, dipole transition moments and spectra, for rotating and vibrating triatomic molecules. Potential energy, and where necessary, dipole surfaces must be provided. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian, offer a choice of several body-fixed, internal coordinate systems based on two distances and an included angle and employ basis function expansions of orthogonal po... Title of program: SPECTRA Catalogue Id: ABLA_v2_0 [ACNB] Nature of problem SPECTRA generates synthetic, frequency ordered, emission or absorption spectra as a function of temperature. Gaussian line profiles and blended lines can be generated. Absolute intensities 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