Ab initio surface hopping simulation on dissociative recombination of H3O+

Kayanumai, Megumi; Taketsugu, Tetsuya; Ishii, Keisaku

Chemical Physics Letters, 2006, 418(4-6), 511-518

Permalink : https://hdl.handle.net/2115/5592

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アクセス権	open access
URI	https://hdl.handle.net/2115/5592
タイトル	Ab initio surface hopping simulation on dissociative recombination of H3O+
著者	Kayanumai, Megumi ; Taketsugu, Tetsuya ; Ishii, Keisaku
著者名 Kayanumai, Megumi
e-Rad_Researcher 90280932 著者名 Taketsugu, Tetsuya 武次, 徹也
著者名 Ishii, Keisaku
言語	英語
発行日	2006-02
出版者	Elsevier B.V.
収録物名	Chemical Physics Letters
巻(号)	418(4-6)
ページ	511-518
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.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
PISSN	0009-2614
関連情報	URI http://www.sciencedirect.com/science/journal/00092614
関連情報 (isVersionOf)	出版社版DOI https://doi.org/10.1016/j.cplett.2005.11.034