为了对δ相Ga稳定Pu合金中自辐射效应进行分子动力学仿真,本文根据原子分子反应静力学原理.将Pu,Ga和He原子的7Fg(9Fg),2Pu(4Pu]和1Sg(3Sg)分别分解为Pu2(D∞h),PuGa(C∞v),Ga2(D∞h),PuHe(C∞v),GaHe(C∞v),He2(D∞h)的直和,通过直积和约化获得所有可能的电子状态.在Pu原子的相对论有效原子实势(RECP),Ga原子和He原子的6-31IG*全电子基组下,采用Becke-杂化泛函(B3LYP)对Pu-Pu,Pu--Ga,Pu-He,Ga-Ga,Ga-He和He-He势能进行从头算.获得了相应分子的原子间作用势,以及各个分子基态的电子状态.
To perform molecular dynamics(MD)simulation of self-radiation effects in Ga-stabilized δ-Pu alloys, spectral represen-tation 7Fg(gFg), 2pu(4Pu)and(3Sg(3Sg)of PU, Ga and He atoms are resolved into the direct sum of Pu2(D∞h), PuGa(C∞v), Ga2(D∞h),PuHe(C∞v), GaHe(C∞v), He2(D∞h)according to atomic and molecular reaction statics, respectively. All possible electronic states can be derived by the direct product and reduction operation. The Pu-Pu, Pu-Ga, Pu-He, Ga-Ga, Ga-He and He-He potential data have been implemented ab initio calculation using relativistic alloy effective core potential(RECP)for Pu atom, 6-311G* all electron ba-sis sets for Ga atom and He atom with Becke-3 hybrid functional(B3LYP). Interatomic potentials and electron states of the corre-sponding molecular have been obtained.
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