| Project/Area Number |
12640498
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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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 | Kobe University |
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Principal Investigator |
KOMATSUZAKI Tamiki Kobe University, Faculty of Science, Associate Professor, 理学部, 助教授 (30270549)
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| Project Period (FY) |
2000 – 2001
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥3,700,000 (Direct Cost: ¥3,700,000)
Fiscal Year 2001: ¥700,000 (Direct Cost: ¥700,000)
Fiscal Year 2000: ¥3,000,000 (Direct Cost: ¥3,000,000)
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| Keywords | Chemical Reaction and Chaos / Phase Space Transition State Theory / Non-recrossing phase space Dividing Surface / Chaotic and Regular Dynamics in Transition States / アルゴンクラスターの異性化反応 / 正準変換摂動理論 / 動的反応選択規則 / 化学反応理論 / 化学反応の規則性 |
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| Research Abstract |
We have analyzed local regularities in the regions of transition states of a 6-atom Lennard-Jones cluster to demonstrate how one can choose a non-recrossing reaction path in phase space along which the transmission coefficient for the classical reaction path is unity from threshold up to a moderately high energy, at which the transition state is chaotic, and how one can picture the nonlinear, full-phase-space character of dividing hypersurface by projecting it into spaces of only a few dimensions. These overcome one of the long-standing ambiguities in chemical reaction theories, recrossing problem, up to moderately high energies, and make transition state theory more generalized, applicable even in cases that apparent recrossings spoil the conventional theory.
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