多电子体系中电子斥力势能产生机制的讨论  

A discussion on the formation mechanism of electron-repulsion energy in the multi-electron system

作　　者：廖荣宝[1] 朱云[1] 金凤[1] 金晓艳[1] 王洪涛[1] 刘锐锐[1] 

机构地区：[1]阜阳师范学院化学与材料工程学院,安徽阜阳236037

出　　处：《阜阳师范学院学报（自然科学版）》2016年第3期29-32,共4页Journal of Fuyang Normal University(Natural Science)

基　　金：国家自然科学基金项目(21303021);阜阳师范学院重点项目(2015FSKJ04ZD)资助

摘　　要：为解决电子排斥势能的计算,基于电子的波动性和粒子性相互依赖的观点,依据状态寿命正比于状态出现频次的构想,给出了一种电子排斥势能的计算方法。在这种方法中,体系的真实状态(或平衡状态)被看作由所有可能状态叠加而成。把能量看成各种不同状态寿命的函数,给出了在已知的电子密度分布数据限制下通过调整状态寿命参数获得能量极值的方法。本文方法可为双电子排斥能计算提供新的启示。A new computational method for the electron-repulsion energy is proposed based on the wave-particle duality idea of the electrons according to the fact that the duration of a micro-state is directly proportional to the occurrence frequency of the micro-state. In the electron-repulsion energy computational method, the real state（or equilibrium state） is regarded as the average of all possible states. The energy is the function of the duration time of all possible states. The extreme values of the electron-repulsion energy can be obtained by the alteration of the state duration times under the constraint of the electron density of each position, while the electron density of each position is obtained from the wave-function method. The idea of this article can provide some new inspiration for the computation of the electron-repulsion energy in computational chemistry.

关 键 词：电子排斥能 波粒二象性 微观状态 状态寿命 

分 类 号：O641[理学—物理化学]