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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

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/2237/20836
164cf4b2-8007-457d-9ddd-240d68dbcd59
名前 / ファイル ライセンス アクション
1_2825611.pdf 1_2825611.pdf (402.5 kB)
Item type 学術雑誌論文 / Journal Article(1)
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

WEKO 54642

en Yamada, Atsushi

Search repository
Okazaki, Susumu

× Okazaki, Susumu

WEKO 54643

en Okazaki, Susumu

Search repository
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
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
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