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Ab initio surface hopping simulation on dissociative recombination of H3O+

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Title: Ab initio surface hopping simulation on dissociative recombination of H3O+
Authors: Kayanumai, Megumi Browse this author
Taketsugu, Tetsuya2 Browse this author →KAKEN DB
Ishii, Keisaku Browse this author
Authors(alt): 武次, 徹也2
Issue Date: Feb-2006
Publisher: Elsevier B.V.
Journal Title: Chemical Physics Letters
Volume: 418
Issue: 4-6
Start Page: 511
End Page: 518
Publisher DOI: 10.1016/j.cplett.2005.11.034
Abstract: 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.
Type: article (author version)
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 武次 徹也

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