COMPARISON OF TRAJECTORY SURFACE-HOPPING AND MONTE-CARLO PHASE-SPACE THEORY PREDISSOCIATION RATE CONSTANTS FOR N2O

被引：7

作者：

SAHM, DK

THOMPSON, DL

机构：

[1] Department of Chemistry, Oklahoma State University, Stillwater

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 210卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(93)89120-7

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：

We demonstrate that the Monte Carlo evaluation of a phase-space integral is a viable alternative to the more computationally expensive classical trajectory surface-hopping method for calculating unimolecular electronic predissociation rate constants. Rate constants for N2O(1SIGMA+) --> N2(1SIGMA(g)+) + O(3P) calculated by classical trajectory surface-hopping and Monte Carlo phase-space theory methods are compared for angular momentum resolved microcanonical distributions.

引用

页码：175 / 179

页数：5

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