| 量子化学计算中的电偶极矩 |
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| 引用本文： | 沈韩,张鸿,李景德.量子化学计算中的电偶极矩[J].哈尔滨理工大学学报,2003,8(5):8-9,15. |
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| 作者姓名： | 沈韩 张鸿 李景德 |
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| 作者单位： | 中山大学,物理系,广东,广州,510275 |
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| 基金项目： | 广东省“十五”重大科技专项资助(C11102) |
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| 摘 要： | 计算多粒子体系的电偶极矩时，根据最强化学键原理可采用有节面的精确类氢原子轨道(AO)为基函数，而不用径向光滑化的STO和GTO,因此不需作自洽计算．若引入自然晶胞的概念，该原理还可用于有限尺寸的晶体．计算得到水分子的总电子能量和电偶极矩都与实验符合得很好．
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| 关 键 词： | 量子化学 电偶极矩 多粒子体系 最强化学键 晶体 基函数 原子轨道 |
| 文章编号： | 1007-2683(2003)05-0008-02 |
Dipole Moment in Quantum Chemistry Calculation |
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| SHEN Han,ZHANG Hong,LI Jing-de.Dipole Moment in Quantum Chemistry Calculation[J].Journal of Harbin University of Science and Technology,2003,8(5):8-9,15. |
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| Authors: | SHEN Han ZHANG Hong LI Jing-de |
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| Abstract: | Depending on strongest chemical bond principle, precise hydrogen - like atomic orbitals other than STO and GTO can be taken as basis set for the calculation of electron distribution in a multi-particle system. Self-consistent field (SCF) method can also be given up. By introducing the concept of natural cell, the principle can be developed to calculate the polarization of a finite crystal. Total electron energy and dipole moment of water molecular calculated are consistent with experiment quite well. |
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| Keywords: | strongest chemical bond principle dipole moment basis set multi-particle system |
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