2011 Fiscal Year Final Research Report
Theoretical development of ab initio reaction dynamics approach and generalized program code
| Project/Area Number |
21350002
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Hokkaido University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
NORO Takeshi 北海道大学, 大学院・理学研究院, 准教授 (50125340)
NAKAYAMA Akira 北海道大学, 大学院・理学研究院, 助教 (10422007)
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| Project Period (FY) |
2009 – 2011
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| Keywords | 反応ダイナミックス / 励起状態 / 非断熱遷移 / トンネル効果 |
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| Research Abstract |
Ab initio molecular dynamics (AIMD) approach has been extended to treat nonadiabatic process and tunneling process, and has been applied to several significant reactions to clarify key factors in excited-state and tunneling dynamics, i.e., (1) non-adiabatic transition, (2) solvent effects, (3) quantum effects of nuclei, (4) branching ratio, (5) lifetime, and (6) reaction pathways.
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