1997 Fiscal Year Final Research Report Summary
Time-dependent Approach in Theoretical Chemistry
| Project/Area Number |
08044063
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| Research Category |
Grant-in-Aid for international Scientific Research
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| Allocation Type | Single-year Grants |
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| Section | Joint Research |
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| Research Field |
Physical chemistry
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| Research Institution | The University of Tokyo |
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Principal Investigator |
HIRAO Kimihiko The University of Tokyo, Graduate School of Engineering, Professor, 大学院・工学系研究科, 教授 (70093169)
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| Co-Investigator(Kenkyū-buntansha) |
CEDERBAUM Lo ハイデルブルク大学, 物理化学研究所, 教授
HANDY Nichol ケンブリッジ大学, 化学科, 教授
TAKETSUGU Tetsuya The University of Tokyo, Graduate School of Engineering, Research Associate, 大学院・工学系研究科, 助手 (90280932)
NAKANO Haruyuki The University of Tokyo, Graduate School of Engineering, Research Associate, 大学院・工学系研究科, 助手 (90251363)
YAMASHITA Koichi The University of Tokyo, Graduate School of Engineering, Professor, 大学院・工学系研究科, 教授 (40175659)
NICHOLAS C.Handy University of Cambridge, Department of Chemistry, Professor
LORENZ S.Cederbaum University of Heidelberg, Institute of Physical Chemistry, Professor
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| Project Period (FY) |
1996 – 1997
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| Keywords | molecular orbital method / ab initio method / time-dependency / multireference perturbation method / wave-packet method / density functional theory / dynamic reaction path / potential energy surface |
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| Research Abstract |
The purpose of the present project is developing new time-dependent approaches in the electronic correlation and electron-nuclear interaction problems. It is an urgent problem to develop theories which can treat the time-dependent events quantitatively, as well as methods for large-scale systems which are applicable to the molecular design and chemical reaction design. Our focus was, therefore, on the development of new theories and methods and their applications to chemical phenomena : a method for constructing potential energy surfaces, which is crucial for chemical reaction, accurately and efficiently ; a reaction path model based on dynamic reaction path on the potential surfaces ; wave packet method including electron-nuclear interaction ; and the application of these methods to the chemical reactions.
A new time-dependent density functional method and an analytic energy gradient method including electron correlation were formulated, and their program code were developed by collaborating Professor Handy. A theory for tunneling in multidimensional potential surfaces was also formulated and applied to polyatomic chemical reactions. An efficient diagonalization method of large Hamiltonian matrices was developed by collaborating Professor Carbo. Numerical tests were performed to verify the accuracy and efficiency of the new algorithm. A wave packet method including electron-nuclear interaction and a method for constructing potential energy surfaces based on the dynamic reaction path were discussed with Professor Cederbaum. The methods mentioned above were applied to the studies of several chemical phenomena such as dissociation mechanisms of polyatomic molecules and fluorescence of radicals.
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