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An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O+ + e−

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Title: An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O+ + e−
Authors: Kayanuma, Megumi Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Ishii, Keisaku Browse this author
Keywords: surface hopping
molecular dynamics
interstellar molecule
dissociative recombination
nonadiabatic coupling
Issue Date: May-2008
Publisher: Springer
Journal Title: Theoretical Chemistry Accounts
Volume: 120
Issue: 1-3
Start Page: 191
End Page: 198
Publisher DOI: 10.1007/s00214-007-0314-6
Abstract: An ab initio molecular dynamics simulations have been carried out for the dissociative recombination reaction of the deuterium-substituted hydronium cation, HD2O+ + e(-), at the state-averaged multiconfigurational self-consistent field level. In the present simulations, five electronic states of HD2O were included explicitly, and non-adiabatic transitions among adiabatic electronic states were taken into account by the Tully's fewest switches algorithm. It is shown that the dominant products, OD + D + H, were generated in 63% of trajectories, while the products, OH + 2D, were generated in only 11% of trajectories, indicating that the release of a light fragment H is favored over the release of a heavy fragment D. This result is in conformity with the observation that there is a larger amount of deuterium substituted species than the non-substituted species in the interstellar space.
Rights: The original publication is available at
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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