Multidimensional Tunneling Dynamics on HSiOH Cis-Trans Isomerization Using ab initio Potential Energy Surface
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概要
- 論文の詳細を見る
The ab initio potential energy surface was generated for the HSiOH cis-trans isomerization with three reaction paths, by the modified Shepard interpolation. The energy level shift due to tunneling was estimated by semiclassical trajectory simulations. A large tunneling effect was observed, which is in agreement with the experiments.
- 理論物理学刊行会の論文
- 2000-04-28
著者
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武次 徹也
北大院理
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HIRAO Kimihiko
Department of Applied Chemistry, School of Engineering, The University of Tokyo
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Hirao K
Department Of Applied Chemistry The University Of Tokyo
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Hirao Kimihiko
Department Of Applied Chemistry Faculty Of Engineering The University Of Tokyo
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TAKETSUGU Tetsuya
Department of Chemistry, Ochanomizu University
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WATANABE Naomitsu
Department of Applied Chemistry, The University of Tokyo
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Watanabe Naomitsu
Department Of Applied Chemistry The University Of Tokyo
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Taketsugu Tetsuya
Division Of Chemistry Graduate School Of Science Hokkaido University
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Taketsugu Tetsuya
Department Of Chemistry Ochanomizu University
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Taketsugu Tetsuya
Div. Of Chemistry Graduate School Of Sci. Hokkaido Univ. Sapporo 060-0810 Jpn
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