Developments of molecular theories for magnetic and optical response properties
| Project/Area Number |
21750028
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Institute for Molecular Science |
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Principal Investigator |
KURASHIGE Yuki Institute for Molecular Science, 理論・計算分子科学研究領域, 助教 (30510242)
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| Project Period (FY) |
2009 – 2010
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| Project Status |
Completed (Fiscal Year 2010)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2010: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2009: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
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| Keywords | 電子状態 / 量子化学 / 電子状態理論 / 分子物性 / 光学応答 / 磁場応答 / 多配置電子状態 |
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| Research Abstract |
In this project, an efficient method for response properties of large molecular systems and a novel theory to treat complex electronic-structures found in open-shell systems, excited states, and metal compounds, have been developed. The former make it possible to compute molecular properties of large-systems consisting of thousands atoms by a single computer, and the latter make it possible to solve complicated electronic-structures, which is often found in functional molecules. Using these new methods, we've investigated the spectrum of dyes used in a solar-cell system, which has not been detected by experiments because of the dark state character, and the magnetic properties of graphene molecules. It was found that the both systems have complicated electronic-structure and need to be treated by the theory developed in this project. By combining the other theory, it would be made possible to evaluate larger and more complex systems, which is expected to have variety of functional that we have ever seen before.
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Report
(3 results)
Research Products
(27 results)
