Molcol: A program for solving atomic and molecular collision problems

Published: 15 September 2000| Version 1 | DOI: 10.17632/nrhfxt7g69.1
D.R. Flower, G. Bourhis, J.-M. Launay


Abstract We describe a Fortran program that enables cross sections to be calculated for collisions between two systems of arbitrary angular momenta. The quantal coupled channels (partial wave expansion) method is used. Illustrative results are presented for the case of a collision between an atom (He 1s^2^1 S) and a vibrating diatomic molecule (H_2 ), and between a molecule (H_2 ) and an atom possessing fine structure (O 1s^2 2s^2 2p^4^3 P). Title of program: MOLCOL Catalogue Id: ADMK_v1_0 Nature of problem Inelastic scattering between molecules and atoms possessing internal structure is studied in the laboratory and by means of observations of interstellar space. In order to interpret and analyze these measurements and observations, quantal scattering codes are required which compute inelastic cross sections as functions of the barycentric collision energy. Versions of this program held in the CPC repository in Mendeley Data ADMK_v1_0; MOLCOL; 10.1016/S0010-4655(00)00118-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics