Theories of Electron-Pair Density Functions and Their Quantum-Chemical Applications
Project/Area Number |
20550003
|
Research Category |
Grant-in-Aid for Scientific Research (C)
|
Allocation Type | Single-year Grants |
Section | 一般 |
Research Field |
Physical chemistry
|
Research Institution | Muroran Institute of Technology |
Principal Investigator |
KOGA Toshikatsu Muroran Institute of Technology, 大学院・工学研究科, 教授 (90113688)
|
Project Period (FY) |
2008 – 2010
|
Project Status |
Completed (Fiscal Year 2010)
|
Budget Amount *help |
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2010: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2009: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2008: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
|
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 / 電子対動径和密度関数 / 電子対動径差密度関数 / 電子対対峙空孔 / 曲線電子空孔 / 曲面電子空孔 / 置換対称性 / 対峙空孔 / 対称性空孔 |
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.
|
Report
(4 results)
Research Products
(19 results)