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A quantum equation of motion for chemical reaction systems on an adiabatic double-well potential surface in solution based on the framework of mixed quantum-classical molecular dynamics
http://hdl.handle.net/2237/20836
http://hdl.handle.net/2237/20836164cf4b2-8007-457d-9ddd-240d68dbcd59
名前 / ファイル | ライセンス | アクション |
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2014-11-19 | |||||
タイトル | ||||||
タイトル | A quantum equation of motion for chemical reaction systems on an adiabatic double-well potential surface in solution based on the framework of mixed quantum-classical molecular dynamics | |||||
言語 | en | |||||
著者 |
Yamada, Atsushi
× Yamada, Atsushi× Okazaki, Susumu |
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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 | ||||||
言語 | en | |||||
権利情報 | © 2008 American Institute of Physics | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Equations of motion | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Potential energy surfaces | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Vibrational states | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Chemical reactions | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Excited states | |||||
抄録 | ||||||
内容記述 | We present a quantum equation of motion for chemical reaction systems on an adiabatic double-well potential surface in solution in the framework of mixed quantum-classical molecular dynamics, where the reactant and product states are explicitly defined by dividing the double-well potential into the reactant and product wells. The equation can describe quantum reaction processes such as tunneling and thermal excitation and relaxation assisted by the solvent. Fluctuations of the zero-point energy level, the height of the barrier, and the curvature of the well are all included in the equation. Here, the equation was combined with the surface hopping technique in order to describe the motion of the classical solvent. Applying the present method to model systems, we show two numerical examples in order to demonstrate the potential power of the present method. The first example is a proton transfer by tunneling where the high-energy product state was stabilized very rapidly by solvation. The second example shows a thermal activation mechanism, i.e., the initial vibrational excitation in the reactant well followed by the reacting transition above the barrier and the final vibrational relaxation in the product well. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
出版者 | ||||||
言語 | en | |||||
出版者 | AIP Publishing | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプresource | http://purl.org/coar/resource_type/c_6501 | |||||
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 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1063/1.2825611 | |||||
ISSN | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 0021-9606 | |||||
書誌情報 |
en : The Journal of Chemical Physics 巻 128, p. 044507-044507, 発行日 2008-01 |
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著者版フラグ | ||||||
値 | publisher | |||||
URI | ||||||
識別子 | http://dx.doi.org/10.1063/1.2825611 | |||||
識別子タイプ | DOI | |||||
URI | ||||||
識別子 | http://hdl.handle.net/2237/20836 | |||||
識別子タイプ | HDL |