标题： 分子键合电荷分布分析通过原子间电荷渗透的计算 显示英文标题

标题： Bonding charge distribution analysis of molecule by computation of interatomic charge penetration

摘要： 分子中单个原子之间的电荷转移是现代化学键电子理论中的关键概念。 在本工作中，我们通过价电子的Slater轨道指数定义了两个原子之间的原子区域，并提出了一种用于计算分子中所有原子之间电荷渗透的解析方法。 电荷渗透量的计算是自洽进行的，直到每个轨道指数分别收敛到其特定值。 计算了乙烯和MgO的电荷渗透矩阵，并通过使用键合状态下的电荷渗透矩阵和轨道指数分析了键合电荷及其分布。 这些结果与密度函数方法的结果进行了比较，结果表明，该方法是从原子轨道函数获得分子键合电荷分布的简单直接的方法。 显示英文摘要

摘要： Charge transfer among individual atoms in a molecule is the key concept in the modern electronic theory of chemical bonding. In this work, we defined an atomic region between two atoms by Slater orbital exponents of valence electrons and suggested a method for analytical calculation of charge penetration between all atoms in a molecule. Computation of charge penetration amount is self-consistently performed until each orbital exponent converges to its certain values respectively. Charge penetration matrix was calculated for ethylene and MgO, and bonding charge and its distribution were analyzed by using the charge penetration matrix and the orbital exponents under the bonding state. These results were compared with those by density function method and showed that this method is a simple and direct method to obtain bonding charge distribution of molecule from atomic orbital functions.