MORSMATEL: a rapid and efficient code to calculate vibration-rotational matrix elements for r-dependent operators of two Morse oscillators

Published: 1 January 1992| Version 1 | DOI: 10.17632/z3vpntxs7j.1
A. Lopez-Piñeiro, M.L. Sanchez, B. Moreno


Abstract The computer program MORSMATEL has been developed to calculate vibrational-rotational matrix elements of several r-dependent operators of two Morse oscillators. This code is based on a set of recurrence relations which are valid for any value of the power and of the quantum numbers v and J of each oscillator. Title of program: MORSMATEL Catalogue Id: ACHM_v1_0 Nature of problem In many fields of molecular physics, such as vibration-rotational spectroscopy of polyatomic systems, Franck-Condon factor calculations or transition probabilities, we need to evaluate integrals between Morse wavefunctions of certain r-dependent operators. It is necessary to have a rapid and efficient procedure to calculate integrals of these types in both orthogonal and nonorthogonal cases with wavefunctions belonging to the same or different Morse oscillators. Analytic, asymptotic and numerica ... Versions of this program held in the CPC repository in Mendeley Data ACHM_v1_0; MORSMATEL; 10.1016/0010-4655(92)90198-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics