Pu-H_2体系从头算分子动力学的研究

Studying on ab initio molecular dynamics of Pu-H_2system

本文应用Gaussian09程序,通过密度泛函理论的相关方法,对钚-氢气体系进行了计算和分析。计算得到了钚与氢气的沿势能剖面的各个特殊点的几何结构。通过约化密度梯度分析方法分析了反应路径中的所有特殊结构的化学键的性质。通过从头算分子动力学的计算,由直接经典轨迹的计算结果得到了反应体系的几何结构、能量随时间的变化,并分析得到体系的大部分能量转化为反应产物的振动能。

Gaussian09 program is applied to calculate andanalyze the plutonium-hydrogen systemby means of density functional theory.Thegeometry structuresof the special points along the potential energy profile of plutonium and hydrogenareobtained.The properties of the bonds of all special structuresin the reaction pathareanalyzed by the method of thereduced density gradient analysis.Through the Ab Initio Molecular Dynamics,the geometrical structures in reaction system,the changes of energy along time are obtained,and the conclusion is that most of the energy of the system is transformed into the vibrational energy of the reaction product..