ABC: a quantum reactive scattering program

Published: 1 December 2000| Version 1 | DOI: 10.17632/r4ccz5y9xs.1
D. Skouteris, J.F. Castillo, D.E. Manolopoulos


Abstract This article describes a quantum mechanical reactive scattering program for atom-diatom chemical reactions that we have written during the past several years. The program uses a coupled-channel hyperspherical coordinate method to solve the Schrodinger equation for the motion of the three nuclei on a single Born-Oppenheimer potential energy surface. It has been tested for all possible deuterium-substituted isotopomers of the H+H_2 , F+H_2 , and Cl+H_2reactions, and tried and tested potential... Title of program: ABC Catalogue Id: ADMX_v1_0 Nature of problem The calculation of accurate quantum mechanical reaction probabilities and state-to-state integral and differential cross sections for atom-diatom chemical reactions. Versions of this program held in the CPC repository in Mendeley Data ADMX_v1_0; ABC; 10.1016/S0010-4655(00)00167-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics