ABCRATE: A program for the calculation of atom-diatom reaction rates

Published: 1 January 1998| Version 1 | DOI: 10.17632/jgxx5s85tg.1
Bruce C. Garrett, Gillian C. Lynch, Thomas C. Allison, Donald G. Truhlar


Abstract ABCRATE is a computer program for the calculation of atom-diatom chemical reaction rates for systems with collinear-dominated dynamics. The dynamical methods used are conventional or generalized transition state theory (GTST) and multidimensional semiclassical approximations for tunneling and nonclassical reflection. The GTST methods included in this version of the program are the canonical and improved canonical variational transition state theory (VTST) and the canonical unified statistical... Title of program: ABCRATE version 10.0 Catalogue Id: ADHL_v1_0 Nature of problem The program calculates bimolecular atom-diatom chemical reaction rates using global or semi-global analytical potential energy surfaces. Versions of this program held in the CPC repository in Mendeley Data ADHL_v1_0; ABCRATE version 10.0; 10.1016/S0010-4655(97)00137-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics