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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| Project Status |
Completed (Fiscal Year 2009)
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| Budget Amount *help |
¥18,400,000 (Direct Cost: ¥18,400,000)
Fiscal Year 2009: ¥3,200,000 (Direct Cost: ¥3,200,000)
Fiscal Year 2008: ¥5,100,000 (Direct Cost: ¥5,100,000)
Fiscal Year 2007: ¥6,000,000 (Direct Cost: ¥6,000,000)
Fiscal Year 2006: ¥4,100,000 (Direct Cost: ¥4,100,000)
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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 / ランタノイド / f-f遷移 / 4f軌道 / 偏光特性 / 超敏感遷移 / スピン軌道CI / ドブロイ波 / 量子干渉 / 非断熱遷移 / 円錐交差 / 負イオン光電子分光 / 相対論的効果 / velocity gauge / length gauge / RECP法 / ランタノイド三ハロゲン化物 / ff遷移 / hyper sensitive transition / 非断熱過程 |
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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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Report
(6 results)
Research Products
(62 results)
