Analytic vibrational matrix elements for diatomic molecules

Published: 1 January 1986| Version 1 | DOI: 10.17632/ndgp4rmfkf.1
J.P. Bouanich, J.F. Ogilvie, R.H. Tipping


Title of program: VIBMATEL Catalogue Id: AAFQ_v1_0 Nature of problem The vibrational matrix elements and expectation values for a diatomic molecule, including the rotational dependence, are calculated for powers of the reduced displacement in terms of the parameters of the Dunham potential-energy function. Versions of this program held in the CPC repository in Mendeley Data AAFQ_v1_0; VIBMATEL; 10.1016/0010-4655(86)90100-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics