摘要
目前还没有公开的关于PuH_3的分子结构和分子光谱的资料与数据。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PuH_3分子的不同几何结构及势能曲线。等边三角棱锥形PuH_3分子基态的数据为:Pu-H的键长l=2.098×10^(-10)m,键角θ(∠H-Pu-H)=119.102°,H-H的距离为3.617×10^(-10)m,轨道总能量为-86 628.701×10^(-18)J,费米能级E_f=-16.856 eV。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。
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 PuH3 are calculated with the discrete variational method (DVM), which is based upon the density functional theory. The optimal data of pyramidal molecule PuHs on the ground level are as follows:bone angle 6 (ZH-Pu-H) = 119.102°, bone length Pu-H = 2.098 × 10 -10m, the distance of H-H is 3. 617 × 10 -10 m,total orbital energy is - 86 628. 701 × 10-18J, Fermi energy level Ef = - 16. 856 eV. The equivalent molecular state in inverse symmetry and the total orbital energy in mass centric coordinates are discussed.
出处
《同济大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2003年第9期1117-1122,共6页
Journal of Tongji University:Natural Science
基金
国家自然科学基金(10176022)
中国工程物理研究院资助项目
关键词
PuH3
几何构型
势能曲线
从头计算
密度泛函理论
PuH3
geometrical structures
potential energy curve
ab initio
density functional theory
