ABC: a quantum reactive scattering program
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
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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)
创建时间：
2020-01-02
