摘要
目前还没有关于PuH3的分子结构和分子光谱公开解密的资料与数据.基于密度泛函理论的全数值自洽场计算方法———离散变分方法(DVM),数值解相对论Dirac方程,在自由的钚原子和氢原子波函数的数值基及原子能级基础上计算了PuH3分子的不同几何结构及势能曲线.等边三角棱锥形PuH3分子基态的数据为:Pu H键长=2 097726 ,键角θ(H Pu H)=119 102°,H H距离为3 616817 ,轨道总能量为-19869 834a u ,费米能级Ef=-16 856eV.分析了反演对称等价的分子态以及非质心坐标对轨道总能量的影响.比较了PuH2和PuH3分子参数的全电子计算结果.
Until now,there are very little public data about the molecular structures and molecular spectroscopy in plutonium hydride.The different geometrical structures and potential energy curves of the molecule PuH_3 are calculated with the discrete variational method(DVM),which is based upon the density functional theory.The optimal data of pyramidal molecule PuH_3 on the ground level are as follows:bond angle θ (H-Pu-H)=119.102°,bond length Pu-H=2.097?726??,the distance of H-H is 3.616?817??,total orbital energy is -19?868.834 a.u.,Fermi energy level E_ f=-16.856?eV.The equivalent molecular state in inverse symmetry and the total orbital energy in mass centric coordinates are discussed.With full-electronic calculation,the results of PuH_2 and PuH_3 are compared.
出处
《计算物理》
CSCD
北大核心
2004年第6期551-557,共7页
Chinese Journal of Computational Physics
基金
自然科学基金
中国工程物理研究院联合基金(批准号10176022)资助项目
