| 密度泛函理论和从头算比较研究C78分子的静电势 |
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| 引用本文： | 王东来.密度泛函理论和从头算比较研究C78分子的静电势[J].鞍山科技大学学报,2002,25(3):171-174. |
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| 作者姓名： | 王东来 |
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| 作者单位： | 鞍山师范学院,化学系,辽宁,鞍山,114005 |
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| 摘 要： | 根据Hartree-Fock和混合密度泛函B3LYP理论,用6-31G*基函数研究了C78富勒烯分子的静电势,比较了两种计算方法计算得到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： | 密度泛函理论 静电势 富勒烯 电子相关 |
| 文章编号： | 1000-1654(2002)03-0171-04 |
| 修稿时间： | 2002年2月20日 |
Comparative Investigation on Electrostatic Potential of C78 Molecular with Density Function Theory and HF Ab initial Methods |
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| WANG Dong_lai.Comparative Investigation on Electrostatic Potential of C78 Molecular with Density Function Theory and HF Ab initial Methods[J].Journal of Anshan University of Science and Technology,2002,25(3):171-174. |
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| Authors: | WANG Dong_lai |
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| Abstract: | Electrostatic potential of the C 78 's fullerene's molecules was calculated by using 6_31G * basic function under two theories:the Hartree_Fock(HF) and mixed density functional B3LYP theory respecively.The electrostatic potential,its map and difference curves is compared which are obtained through two ways of calculation,and the effect of fullerene's electron correlation have been analyzed. |
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| Keywords: | density function electrostatic potential fullerene electron correlation |
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