2012 Fiscal Year Final Research Report
Quantum-Chemical Study on Magnetic Molecular Properties andChemical Reactions in Excited States Based on the RelativisticSAC-CI Theory
| Project/Area Number |
22350010
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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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 | Tokyo Metropolitan University |
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Principal Investigator |
HADA Masahiko 首都大学東京, 大学院・理工学研究科, 教授 (20228480)
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| Co-Investigator(Renkei-kenkyūsha) |
HASEGAWA Junya 京都大学, 大学院・工学研究科, 准教授 (30322168)
FUJII Hiroshi 分子科学研究所, 岡崎統合バイオサイエンスセンター, 准教授 (80228957)
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| Project Period (FY) |
2010 – 2012
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| Keywords | 相対論補正 / 励起状態 / 電子相関 / 芳香族性 / Plumbole / 冷却分子 |
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| Research Abstract |
The main purpose of this project is to make a new theoretical and computational development of the higher-order relativistic GUHF-CCSD-CI method for chemical reactions and chemical phenomena in the electronic excited states, for example, photochemical reactions and fine potential energy surface considering the spin-orbit interaction and the intersystem crossing. In the GUHF-CCSD-CI method, the GUHF orbitals are used as reference and the CCSD is used for the electronic ground state. We finished the computer code of the GUHF-CCSD-CI method, and we applied this code to calculations of the singlet and triplet excited states and checked the accuracy in comparison with the non-relativistic CCSD, SO-CASPT2. The GUHF-CCSD-CI is meaningfully more accurate than the other methods. The SO-CASPT2 is accurate in light elements but not in heavy elements. Further, we carried out some relativistic quantum-chemical calculations for compounds containing heavy-elements.
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Research Products
(48 results)
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[Journal Article] Calculations and Electronic Analyses of 55Mn and 13C Nuclear Magnetic Shielding Constants for Mn(CO)_5X (X = H, F, Cl, Br, I, and CH_3) and M(CO)(NH_3_)3(M = Cr^, Fe^, Cu+, and Zn^).2010
Author(s)
H. Tanimura, A. Kitahori, C. Kuzuoka, Y. Honda, M. Hada
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Journal Title
Bull. Chem. Soc. Japan
Volume: 83
Pages: 514-519
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[Journal Article] A Hybrid-Type Data Base: Quantum Chemistry Literature Data Base II- New Concept and New Methodology -2010
Author(s)
K. Takano, N. Koga, T. Matsushita, K. Hashimoto, H.Hosoya, H. Matsuzawa, U. Nagashima, T. Nishikawa, H. Wasada, S. Yamabe, M. Tachikawa, M. Hada
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Journal Title
Bull. Chem. Soc. Japan
Volume: 83(5)
Pages: 514-519
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