DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules

Published: 1 November 2004| Version 1 | DOI: 10.17632/fwzksf5gb3.1
Jonathan Tennyson, Maxim A. Kostin, Paolo Barletta, Gregory J. Harris, Oleg L. Polyansky, Jayesh Ramanlal, Nikolai F. Zobov


Abstract The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi ... Title of program: SPECTRA Catalogue Id: ABLA_v3_0 [ADTG] Nature of problem SPECTRA generates synthetic, frequency ordered spectra as a function of temperature. 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