| Molecular electronegativity in density functional theory (VI) --Atom-bond electronegativity equalization model |
| |
| 作者姓名： | 杨忠志 王长生 唐敖庆 |
| |
| 作者单位： | YANG Zhongzhi (Department of Chemistry，Liaoning Normal University，Dalian 116029，China) WANG Changsheng and TANG Aoqing (Institute of Theoretical Chemistry，Jilin University，Changchun 130023，China) |
| |
| 基金项目： | ProjectsupportedbytheNationalNaturalScienceFoundationofChina (GrantNo .2 95 7310 6 ) . |
| |
| 摘 要： | Ｒｅｃｅｎｔｌｙ,ｄｅｖｅｌｏｐｍｅｎｔａｎｄａｐｐｌｉｃａｔｉｏｎｏｆｄｅｎｓｉｔｙｆｕｎｃｔｉｏｎａｌｔｈｅｏｒｙ(ＤＦＴ)ａｒｅｑｕｉｔｅａｔｔｒａｃｔｉｖｅｔｏｓｃｉｅｎｔｉｓｔｓ’ａｔｔｅｎｔｉｏｎ.Ｔｈｅｒｅｌｅｖａｎｔｐａｐｅｒｓａｒｅｉｎｃｒｅａｓｉｎｇｖｅｒｙｑｕｉｃｋｌｙ1—11].ＳｉｎｃｅｔｈｅｅｌｅｃｔｒｏｎｅｇａｔｉｖｉｔｙｃｏｎｃｅｐｔｗａｓｐｒｏｐｏｓｅｄｂｙＰａｕｌｉｎｇ12]ｔｏｄｅｓｃｒｉｂｅｔｈｅｐｏｗｅｒｏｆａｎａｔｏｍｉｎａｍｏｌｅｃｕｌｅｔｏａｔｔｒａｃｔｅｌ…
|
Molecular electronegativity in density functional theory (VI) --Atom-bond electronegativity equalization model |
| |
| YANG Zhongzhi.Molecular electronegativity in density functional theory (VI) --Atom-bond electronegativity equalization model[J].Science in China(Chemistry),1998(3). |
| |
| Authors: | YANG Zhongzhi |
| |
| Abstract: | |
| |
| Keywords: | density functional theory electronegativity equalization method electronic density charge distribution total molecular energy |
| 本文献已被 CNKI 等数据库收录！ |
