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Nonadiabatic unimolecular reaction kinetic theory based on l th-order semi-Markov model
https://hiroshima.repo.nii.ac.jp/records/2007255
https://hiroshima.repo.nii.ac.jp/records/2007255dbca6c57-95df-4dd0-9fba-a9ba15ad9a9f
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
JCP_116_8660.pdf (332.4 KB)
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| Item type | デフォルトアイテムタイプ_（フル）(1) | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2023-03-18 | |||||||||||
| タイトル | ||||||||||||
| タイトル | Nonadiabatic unimolecular reaction kinetic theory based on l th-order semi-Markov model | |||||||||||
| 言語 | en | |||||||||||
| 作成者 |
Kawano, Akio
× Kawano, Akio
× Takahashi, Osamu
× Saito, Ko
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| アクセス権 | ||||||||||||
| アクセス権 | open access | |||||||||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||||||||
| 権利情報 | ||||||||||||
| 権利情報 | Copyright (c) 2002 American Institute of Physics. | |||||||||||
| 主題 | ||||||||||||
| 主題Scheme | NDC | |||||||||||
| 主題 | 430 | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述 | 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. | |||||||||||
| 言語 | en | |||||||||||
| 出版者 | ||||||||||||
| 出版者 | American Institute of Physics | |||||||||||
| 言語 | ||||||||||||
| 言語 | eng | |||||||||||
| 資源タイプ | ||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||
| 資源タイプ | journal article | |||||||||||
| 出版タイプ | ||||||||||||
| 出版タイプ | VoR | |||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | 10.1063/1.1451246 | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | http://dx.doi.org/10.1063/1.1451246 | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 0021-9606 | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||
| 収録物識別子 | AA00694991 | |||||||||||
| 開始ページ | ||||||||||||
| 開始ページ | 8660 | |||||||||||
| 書誌情報 |
Journal of Chemical Physics Journal of Chemical Physics 巻 116, 号 20, p. 8660-8676, 発行日 2002-05-22 |
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| 旧ID | 17085 | |||||||||||
