2001 Fiscal Year Final Research Report Summary
Dynamics theory of the Elementary Chemical Reactions
| Project/Area Number |
11166271
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas (A)
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Okazaki National Research Institutes |
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Principal Investigator |
NAKAMURA Hiroki Institute for Molecular Science, Professor, 分子科学研究所, 教授 (10010935)
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| Co-Investigator(Kenkyū-buntansha) |
ZHU Chaoyuan Okazaki Natioual Research Institutes, Institute for Molecular Seience. Research associate, 分子科学研究所, 助手 (30270466)
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| Project Period (FY) |
1999 – 2001
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| Keywords | Reaction dynamics / nonadiabatic transition / multi-dimensional tunnelin / Zhu-Nakamura theory / potential ridge / instanton |
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| Research Abstract |
(1) Quantum reaction daynamics : The concept of potential ridge was successfully introduced to alrify the hydrogen transfer reaction dynamics. Furthermore, computer program was developed in order to investigate electronically nonadiabatic chemical reactions. This was applied to DH^+_2 system and reaction mechanisms are clarified. This program can be applied to other systems systematically. One example is O(^1D)HCl system.
(2) Development of semiclassical theory based on the Zhu-Nakamura theory. By incorporating the Zhu-Nakamura theory into the trajectory surface hopping method, we could demonstrate the effectiveness of our theory to investigate electronically nonadiabatic reactions. We can clarify the mechanisms which cannot be done by the conventional methods.
(3) Control of molecular processes by lasers : The Teranishi-Nakamura theory, in which molecular processes are controlled by controlling nonadiabatic transitions among dressed states, are further extended so that experimentally feasible linearly chirped pulses can be used. This ne」・theory was applied to selective excitation among closely lying enery levels and also to complete electronic excitation of a diatomic molecule and was proved to be a useful method.
(4) New theory of multi-dimensional tunneling : Based on the instanton theory, we have successfully formulated a。。new powerful theory to deal with tunneling splitting in virtually any high dimensional system. This was applied to a 21-dimensional malonaldehyde molecule and proved to work effectively.
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