Quantum reactive scattering with a transmission-free absorbing potential

被引：93

作者：

Gonzalez-Lezana, T ^{[1
]}

Rackham, EJ ^{[1
]}

Manolopoulos, DE ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 05期

关键词：

D O I：

10.1063/1.1637584

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A recently derived transmission-free absorbing potential is applied to the study of atom-diatom chemical reactions. This absorbing potential only depends on a single parameter-the width of the absorbing region-and its reflection properties are guaranteed to improve as this parameter is increased. Converged results can therefore be obtained very easily, as we illustrate with time-dependent wave packet calculations on the H+H-2,F+H-2, and H+O-2 reactions. (C) 2004 American Institute of Physics.

引用

页码：2247 / 2254

页数：8

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