From the time-dependent, multiple-well master equation to phenomenological rate coefficients

被引:178
|
作者
Klippenstein, SJ [1 ]
Miller, JA [1 ]
机构
[1] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 40期
关键词
D O I
10.1021/jp021175t
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 discuss at some length the relationship between solutions to the time-dependent, multiple-well master equation and a macroscopic description of the chemistry in terms of phenomenological rate coefficients. In so doing, we derive two different methods of obtaining the rate coefficients from the eigenvalues and eigenvectors of G, the transition matrix of the master equation. We apply the first of the two methods to the C2H3 + C2H2 and C3H3 + C3H3 reactions, problems we have treated previously using the "experimental" (or exponential-decay) approach, and obtain considerably more and somewhat different results than we obtained in our earlier work.
引用
收藏
页码:9267 / 9277
页数:11
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