量子化学计算中的电偶极矩  

Dipole Moment in Quantum Chemistry Calculation

作　　者：沈韩[1] 张鸿[1] 李景德[1] 

机构地区：[1]中山大学物理系,广东广州510275

出　　处：《哈尔滨理工大学学报》2003年第5期8-9,15,共3页Journal of Harbin University of Science and Technology

基　　金：广东省"十五"重大科技专项资助(C11102)

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.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.

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 

分 类 号：O6-04[理学—化学]