2012 Fiscal Year Final Research Report
Developmentofnewelectronicstructuretheoriesthroughaperspectiveoftheresonancestructure
| Project/Area Number |
20550013
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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 | Kyoto University |
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Principal Investigator |
SATO Hirofumi 京都大学, 大学院・工学研究科, 教授 (70290905)
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| Project Period (FY) |
2008 – 2012
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| Keywords | 共鳴構造 / 電子状態 / ab initio / 原子価結合法 / 分子軌道法 |
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| Research Abstract |
In this project, our new resonance theory formulated on the basis of the second-quantized, biorthogonal operator was systematically examined, and extended togeneralized theories. The computed resonance weights were virtually independent not onlyon the choice of the orbital-localization scheme but also on basis set. The method wasfurther improved to treat four-electron systems. Furthermore, computations and analysisof many organic compounds in solution phase were performed.
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