1996 Fiscal Year Final Research Report Summary
Electronic Structure theories for Chemical Reactions
| Project/Area Number |
04243103
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Research Institution | Kyoto University |
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Principal Investigator |
KATO Shigeki Kyoto University, Chemistry, Professor, 大学院・理学研究科, 教授 (20113425)
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| Co-Investigator(Kenkyū-buntansha) |
YAMABE Shinichi Nara University of Education, Chemistry, Professor, 教育学部, 教授 (00109117)
FUJIMOTO Hiroshi Kyoto University, Molecular Engineering, Professor, 大学院・工学研究科, 教授 (40026068)
KOGA Nobuaki Nagoya University, Informatics and Science, Associate Professor, 情報文化学部, 助教授 (80186650)
NAGASE Shigeru Tokyo Metropolitan University, Chemistry, Professor, 理学部, 教授 (30134901)
FUENO Takayuki Osaka University, Chemistry, honoraty Professor, 基礎工学部, 名誉教授 (60029387)
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| Project Period (FY) |
1992 – 1995
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| Keywords | chemical reaction / electronic structure theory / excited state / heavy elements / transition metal / orbital interaction theory |
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| Research Abstract |
We have carried out theoretical studies of chemical reactions using electronic structure methods for molecules. The main subjects of the present project were (1) chemical reactions in the electronically excited states, (2) reactions of the systems including heavier and transition metal atoms, and (3) to develop new orbital interaction theories interpreting chemical reactivities in a quantitative manner. For the first subject, we developed a method for calculating the nonadiabatic coupling elements between different electronic states and applied it in estimating the internal conversion rate constants of the first excited state formaldehyde. This method provided the rate constants which are in good agreement with the available experimental findings. This work is regarded as the first nonempirical calculations of the internal conversion rate of polyatomic molecules. In the second subject, we established a powerful method to design new compounds and control the reactivities using the information obtained from ab inition calculations of systems including heavy elements. We further calculated the potential energy surfaces of the polymerization reactions of olefines with the aid of transition metal catalysis and obtained important informations to reveal the mechanism of catalytic reactions. Finally, we proposed a new interpretation of chemical hardness based on the orbital interaction theories.
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