ABC: a quantum reactive scattering program

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)摘要 本文介绍了我们在过去数年中开发的一款面向原子-双原子化学反应的量子力学反应散射程序。该程序采用耦合通道超球坐标方法，求解单玻恩-奥本海默势能面上三原子核运动的薛定谔方程。程序已针对H+H₂、F+H₂及Cl+H₂反应的所有可能氘代同位素体完成测试，且经检验的势能... 程序名称：ABC 目录编号：ADMX_v1_0 问题属性 针对原子-双原子化学反应，计算高精度量子力学反应概率、态-态积分截面与微分截面。 曼德列数据（Mendeley Data）中《计算机物理通讯》（CPC）程序库收录的该程序版本：ADMX_v1_0；ABC；10.1016/S0010-4655(00)00167-3 本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2019）