| 密度泛函理论和从头算方法对富勒烯分子静电势的比较研究 |
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| 引用本文： | 王东来,翟玉春.密度泛函理论和从头算方法对富勒烯分子静电势的比较研究[J].分子科学学报,2006,22(4):275-279. |
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| 作者姓名： | 王东来 翟玉春 |
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| 作者单位： | 1. 东北大学材料冶金学院,辽宁,沈阳,110004;鞍山师范学院化学系,辽宁,鞍山,114005
2. 东北大学材料冶金学院,辽宁,沈阳,110004 |
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| 基金项目： | 辽宁省教育厅高等学校科学研究基金资助项目(2024201057) |
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| 摘 要： | 分别在Hartree-Fock和密度泛函B3LYP理论下,用6-31G*基组研究了C60和C70分子的静电势,比较了这方法计算得到上述分子静电势值的大小,静电势图形和静电势差值曲线,分析了富勒烯的电子相关效应.
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| 关 键 词： | 密度泛函 静电势 富勒烯 电子相关 |
| 文章编号： | 1000-9035(2006)04-0275-05 |
| 收稿时间： | 11 17 2005 12:00AM |
| 修稿时间： | 2005年11月17 |
Comparative investigation of the molecular electrostatic potential of fullerenes with density function theory and HF ab initio methods |
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| WANG Dong-lai,ZHAI Yu-chun.Comparative investigation of the molecular electrostatic potential of fullerenes with density function theory and HF ab initio methods[J].Journal of Molecular Science,2006,22(4):275-279. |
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| Authors: | WANG Dong-lai ZHAI Yu-chun |
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| Institution: | 1. Material and Metallurgy College, Northeastern University, Shenyang 110004, China;2. Department of Chemistry, Anshan Teachers College, Anshan 114005, China |
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| Abstract: | The molecular electrostatic potentials for the molecules C_(60)and C_(70)were calculated at two theoretical levels,i.e.by the Hartree-Fock(HF) and B3LYP density functional theory methods using(6-31G~*) basis set.Comparisons were made between the B3LYP computed results and HF ab initio ones.Comparation between the electrostatic potential figures,the effect of fullerene electron correlation has been analyzed. |
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| Keywords: | density function electrostatic potential fullerene electron correlation |
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