1989 Fiscal Year Final Research Report Summary
Potential Energy Surface Topography and Chemical Reaction Dynamics
| Project/Area Number |
63540357
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| Research Category |
Grant-in-Aid for General Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Research Field |
物理化学一般
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| Research Institution | Okazaki National Research Institutes, Institute for Molecular Science |
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Principal Investigator |
NAKAMURA Hiroki Inst. for Molecular Science, Professor, 分子科学研究所, 教授 (10010935)
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| Co-Investigator(Kenkyū-buntansha) |
SHIRAI Toshizo Japan Atomic Energy Research Inst., Subchief investigator, 副主任研究員
SOMEDA Kiyohiko Inst. for Mol. Science, Research associate, 分子科学研究所, 助手 (20206692)
IWAI Masahiro Inst. for Mol. Science, Research associate, 分子科学研究所, 助手 (00193714)
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| Project Period (FY) |
1988 – 1989
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| Keywords | Chemical Reaction Dynamics / Atom Transfer Reaction / Hyperspherical Coordinates / Adiabatic Approximation / Sudden Approximation / Rotational Transition / Independent Events Approximation / Chaos |
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| Research Abstract |
(1) Quantum mechanical study of atom transfer reactions with use of the hyperspherical coordinates: The adiabatic and sudden approximations with respect to rotational degrees of freedom were reformulated in terms of the new coordinates, and the computer codes were developed. Numerical applications were made to the following reaction systems: d + mut, Cl + HBr, Cl + H_2 and 0 + HCl. Effects of potential energy surface topography, reactants masses, and vitrational states can be made clear. Quantum mechanical tunneling effect was shown to be important in some cases.
(2) Rotational transitions in reactions: IOS-DW and independent events approximations were proposed and successfully applied to H + H_2 and D + H_2. Mechanisms were shown to be clarified by these approximations. Some improvements are found to be necessary in computer code to save cpu.
(3) Development of decoupling surface in multi-dimensional system: Concept of decoupling surface in phase space was introduced and used to analyze reaction. The decoupling. condition was shown to be useful for predicting classical chaos.
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