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An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O+ + e−
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 www.springerlink.com. |
Relation: | http://www.springerlink.com |
Type: | article (author version) |
URI: | http://hdl.handle.net/2115/34137 |
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)
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Submitter: 武次 徹也
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