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ID 17085
本文ファイル
著者
Kawano, Akio
Saito, Ko
NDC
化学
抄録(英)
We present a microcanonical kinetic theory, which we refer to as the lth-order semi-Markov phase space theory (SMl-PST), for nonadiabatic unimolecular dissociations dominated by standard surface hopping dynamics. In this theory, reaction dynamics is considered as a stochastic transport, which is described as an lth-order Markov chain, among cells produced from partition of the available phase space. Kinetic equations are derived by importing residence time of stay cells as a random variable into the Markov chain. An efficient method to determine the parameters of the kinetic equations is developed, which is made up of Monte Carlo phase space integration and short-time trajectory calculations. As a test calculation, the SMl-PST has been applied to a model system for the predissociation of collinear N2O. We show that the SMl-PST works well, giving rate coefficients of much better accuracy than conventional statistical theory and of comparable accuracy to standard trajectory calculations with a lower computational effort.
掲載誌名
Journal of Chemical Physics
116巻
20号
開始ページ
8660
終了ページ
8676
出版年月日
2002-05-22
出版者
American Institute of Physics
ISSN
0021-9606
NCID
出版者DOI
言語
英語
NII資源タイプ
学術雑誌論文
広大資料タイプ
学術雑誌論文
DCMIタイプ
text
フォーマット
application/pdf
著者版フラグ
publisher
権利情報
Copyright (c) 2002 American Institute of Physics.
関連情報URL
部局名
理学研究科