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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6-311G*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。
In order to simulate the self-radiative effect of the δ-phase Ga-stabilized Pu alloy, 7Fg (9Fg), 2Pu (4Pu) and 1Sg (3Sg) atoms of Pu, Ga and He atoms are respectively calculated according to the principle of atomic- Is decomposed into the sum of Pu2 (D∞h), PuGa (C∞v), Ga2 (D∞h), PuHe (C∞v), GaHe (C∞v), and He2 And get all the possible electronic states for reduction. Pu-Pu, Pu-Ga, Pu-Ga, and Pu-Pu are obtained by the Becke-Hybridization Functional Theory (B3LYP) at the 6-311G * electron group of relativistic effective atomic potential (RECP), Ga atom and He atom of Pu atom He, Ga-Ga, Ga-He and He-He potentials are ab initio calculations. Obtained the corresponding molecules of the atomic potential, as well as the electronic state of each molecule ground state.