On the microscopic kinetic theory of a chemical reaction in the limit of high collision frequency
作者:
E. Marechal,
M. Moreau,
期刊:
Molecular Physics
(Taylor Available online 1984)
卷期:
Volume 51,
issue 1
页码: 133-140
ISSN:0026-8976
年代: 1984
DOI:10.1080/00268978400100091
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The microscopic evolution of a one parameter reaction system in a dense phase is represented, in the diffusion limit, by a Smoluchowski equation with a bistable potential. The WKB techniques recently developed are applied to the calculation of the time dependent reactive fluxk(t), defined as a derivative of the correlation function of the number of particles, in the case of a simplified model of n-butane isomerization already studied by Chandler and other authors. The reactive flux is expressed as a sum of decreasing exponentials; the larger characteristic times and corresponding numerical coefficients are computed explicitly. The results confirm the validity of the phenomenological rate law for times larger than 10-12s.
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