2010 Fiscal Year Final Research Report
Theories of Electron-Pair Density Functions and Their Quantum-Chemical Applications
| Project/Area Number |
20550003
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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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 | Muroran Institute of Technology |
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Principal Investigator |
KOGA Toshikatsu Muroran Institute of Technology, 大学院・工学研究科, 教授 (90113688)
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| Project Period (FY) |
2008 – 2010
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| Keywords | 電子対密度関数 / 電子対動径密度関数 / 内電子密度関数 / 外電子密度関数 / 電子対空孔 |
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| Research Abstract |
Based on theoretical studies of the electron-pair density function, we discovered the presence of various types of electron-electron holes. Starting from the electron-pair density, we newly introduced the inner and outer electron density functions and the electron-pair radial sum and difference density functions, and reported the usefulness of these density functions in understanding the electronic structure of atomic systems.
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