ABC: a quantum reactive scattering program

被引：430

作者：

Skouteris, D ^{[1
]}

Castillo, JF ^{[1
]}

Manolopoulos, DE ^{[1
]}

机构：

[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2000年 / 133卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

quantum reactive scattering; hyperspherical coordinates; chemical reaction dynamics;

D O I：

10.1016/S0010-4655(00)00167-3

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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-2 reactions, and tried and tested potential energy surfaces for these reactions are included within the program as Fortran subroutines. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：128 / 135

页数：8

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