| 分子静电势密度泛函计算方法 |
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| 引用本文： | 王东来.分子静电势密度泛函计算方法[J].鞍山师范学院学报,2002,4(1):61-64. |
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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： | 运用多种密度泛函理论(DFT)方法和从头算(ab initio)方法,研究了具有代表性的一系列分子的静电势,选择 QCISD计算出的分子静电势为标准静电势.通过比较多种DFT法和QCISD从头算,以及它们之间的均方根偏差,结果表明B3LYP-DFT法与QCISD-abinitio法计算结果较吻合,暗示了B3LYP-DFT法在得到分子静电势时是一个有用的工具,尤其对于从头计算难以进行研究的大分子体系.
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| 关 键 词： | 密度泛函理论 静电势 均方根偏差 |
| 文章编号： | 1008-2441(2002)01-0061-04 |
| 修稿时间： | 2001年10月25日 |
The Computational Method of Molecular Electrostatic Potentials Obtained by Density Function Theory |
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| WANG Dong-lai.The Computational Method of Molecular Electrostatic Potentials Obtained by Density Function Theory[J].Journal of Anshan Teachers College,2002,4(1):61-64. |
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| Authors: | WANG Dong-lai |
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| Abstract: | A number of DFT methods were used to calculat e the electrostatic potential for the series of molecules N 2 ?F 2 ?NH 3 ?H 2 O?CHF 3 ?CHCl 3 ?C 6 H 6 ?TiF 4 ?CO(NH 2 ) 2 and C 4 H 5 N 3 O compared with QCISD results. Compari sons were made between the DFT computed results and the QCISD ab initio ones and MP2 ab initio ones. Compared with the root-mean-square deviation. It was foun d that the hybrid DFT method: B3LYP, yields electrostatic potential in good agre ement with the QCISD results. It is suggest this is a useful approach, especiall y for large molecules that are difficult to study by ab initio methods. |
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| Keywords: | Density function Electrostatic potential Root-mean-s quare deviation |
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