swMATH ID: 9004
Software Authors: D. Skouteris; J.F. Castillo; D.E. Manolopoulos
Description: ABC: a quantum reactive scattering program. 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 use a coupled-channel hyperspherical coordinate method to solve the Schrödinger 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 2 reactions, and tried and tested potential energy surfaces for these reactions are included within the program as Fortran subroutines.
Homepage: http://www.sciencedirect.com/science/article/pii/S0010465500001673
Related Software: GriF; E02ACF; G05CAF; C02AFF; Algorithm 719; MPFUN; nag; NAG
Cited in: 3 Publications

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