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Ab initio surface hopping simulation on dissociative recombination of H3O+

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タイトル: Ab initio surface hopping simulation on dissociative recombination of H3O+
著者: Kayanumai, Megumi 著作を一覧する
Taketsugu, Tetsuya 著作を一覧する
Ishii, Keisaku 著作を一覧する
発行日: 2006年 2月
出版者: Elsevier B.V.
誌名: Chemical Physics Letters
巻: 418
号: 4-6
開始ページ: 511
終了ページ: 518
出版社 DOI: 10.1016/j.cplett.2005.11.034
抄録: The dissociative recombination of H3O+ has been studied by the ab initio direct trajectory simulations at the state-averaged complete active space self-consistent field level to investigate tendency in the branching ratios of the dissociative products. Five electronic states of H3O including two Rydberg states have been taken into account in the simulations, and nonadiabatic transitions among adiabatic states were taken into account by the Tully’s fewest switches algorithm. It is verified that the highest energy products, OH + 2H, were generated in 87% of trajectories, while the most exothermic products, H2O + H, were generated in 10% of trajectories.
Relation (URI): http://www.sciencedirect.com/science/journal/00092614
資料タイプ: article (author version)
URI: http://hdl.handle.net/2115/5592
出現コレクション:雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

提供者: 武次 徹也

 

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