A TIME-DEPENDENT FORMULATION OF THE SCATTERING MATRIX USING MOLLER OPERATORS

被引：38
作者：
WEEKS, DE
TANNOR, DJ
机构：
[1] Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame
来源：
CHEMICAL PHYSICS LETTERS | 1993年 / 207卷 / 4-6期
关键词：
D O I：
10.1016/0009-2614(93)89004-2
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：
Time-dependent wavepacket techniques are used together with the Moller operator formulation of scattering theory to derive an exact expression that relates scattering matrix elements to a correlation function between incoming reactant and outgoing product wavepackets. Using this expression, a computational strategy is developed for the numerical evaluation of scattering matrix elements that is focused on the independent propagation of reactant and product wavepackets. Computational efficiency is achieved through the use of different coordinates and interaction Hamiltonians that are well suited for the reactant and product channels. A simple one-dimensional scattering problem is used to illustrate the essential features of the method.
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收藏
页码：301 / 308
页数：8
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