2013 Fiscal Year Final Research Report
Development of multiconfigurational electronic structure theory and simulation method for quasidegenerate systems in solution
| Project/Area Number |
23550018
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kyushu University |
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Principal Investigator |
NAKANO Haruyuki 九州大学, 理学(系)研究科(研究院), 教授 (90251363)
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| Co-Investigator(Renkei-kenkyūsha) |
KAWASHIMA Yukio 理化学研究所, 計算科学研究機構, 研究員 (90452739)
WATANABE Yoshihiro 九州大学, 理学研究院, 助教 (20315055)
YOSHIDA Norio 九州大学, 高等研究院, 准教授 (10390650)
TSUNEDA Takao 山梨大学, 燃料電池ナノ材料研究センター, 教授 (20312994)
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| Project Period (FY) |
2011 – 2013
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| Keywords | 理論化学 / 擬縮退系 / 多配置電子状態理論 / シミュレーション技法 / 相対論的電子状態理論 |
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| Research Abstract |
We developed (1) multiconfigurational electronic structure methods for complex molecular systems and (2) simulation methods for the free energy surface construction of chemical reactions in solution phase, and applied them to chemical phenomena including metal complexes in solution: development of the new relativistic MCSCF method and perturbation theory, analysis of the solvent effect and on the excitation spectra of the MnO4 anion and CrO4 dianion, analysis of solvation in a mixed solvent of amino acid, and analysis of proton transfer reaction of glycine in a mixed solvent, etc.
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