2009 Fiscal Year Final Research Report
Development of the relativistic theory for electronic states
| Project/Area Number |
18066015
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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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| Review Section |
Science and Engineering
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| Research Institution | Keio University |
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Principal Investigator |
YABUSHITA Satoshi Keio University, 理工学部, 教授 (50210315)
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| Co-Investigator(Kenkyū-buntansha) |
SUGAWARA Michihiko 慶應義塾大学, 理工学部, 専任講師 (40276415)
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| Project Period (FY) |
2006 – 2009
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| Keywords | 相対論 / スピン軌道相互作用 / SOCI法 / 非断熱相互作用 / ゼロ磁場分裂 / ランタノイドイオン / 量子干渉効果 / 交換相互作用 |
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| Research Abstract |
The importance of relativistic effects in chemical phenomena in heavy element containing systems has recently been well recognized. We have developed one-component SCF, MCSCF, and CI methods with including spin-orbit CI interactions. In this study, we have further extended our computational methodologies to make it possible to compute electronic transition moments and nonadiabatic coupling elements with large-scale spin-orbit CI wavefunctions. With these developments, we have studied carried on f-f transitions of lanthanide molecular systems, analyzed nonadiabatic interactions during molecular dissociation and quantum interference seen in angular momentum polarization of dissociation fragments, and electronic structures of clusters consistent of transition metals and organic compounds.
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Research Products
(24 results)
