PuGa分子结构与势能函数  

Structure and potential energy function of PuGa molecule

作　　者：李如松[1] 何彬[1] 袁勇[2] 

机构地区：[1]第二炮兵工程学院,西安710025 [2]军事医学科学院,北京100084

出　　处：《核技术》2010年第10期788-792,共5页Nuclear Techniques

摘　　要：为对δ相Ga稳定Pu合金中的自辐射效应进行分子动力学模拟,本文根据原子分子反应静力学原理,在Pu原子的RECP近似和Ga原子的6-311G*全电子基组条件下,采用B3LYP杂化泛函对PuGa分子的电子状态和势能进行了从头算。计算结果表明,当PuGa分子多重度为10、Pu和Ga原子均处于激发态时,PuGa分子最稳定。最后采用Murrell-Sorbie两体作用势对势能数据进行了拟合。In this paper,molecular dynamics （MD） simulation is performed for the self-radiation effects in δ phase Ga-stabilized Pu alloys. According to atomic and molecular reaction statics,ab initio calculations was implemented on the electronic states and potentials of PuGa molecule using relativistic effective core potential （RECP） for Pu atom,and 6-311g＊ all electron basis sets for Ga atom with Becke-3 hybrid functional （B3LYP）. The calculation results show that PuGa molecule is the most stable when it is in multiplicity 10,with the Pu and Ga atoms being in their excited state. Finally,potential data were fitted with Murrell-Sorbie two-body potential.

关 键 词：从头算 多重度 电子状态 原子分子反应静力学 

分 类 号：O561.4[理学—原子与分子物理]