PuH_2分子电子结构的DVM研究

Study on electronic structures of PuH_2 with DVM

关于钚的氢化物的分子结构和分子光谱公开解密的资料与数据甚少 .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) ,数值解相对论的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全电子的PuH2 分子电子结构 .得到PuH2 分子基态最佳参数为键长Pu—H =0 2 0 86 17nm ,键角θ°(H—H) =115 .0 11° ,轨道总能量为 - 19838.6 6 30a .u .,费米能级EF=- 12 .5 71eV .比较了冻芯与非冻芯全电子计算结果 .

There is very little data public about the molecular structures and molecular spectroscopy for plutonium hydride. The full-electronic structures in the molecule PuH2 are calculated with the discrete variational method (DVM) based upon the density functional theory. The optimal data of the ground level molecule PuH2 is as follows: bond angle ( H-H))=115. 011degrees, bond length(Pu-H) = 0.208617nm, total orbital energy is-19838.6630 a.u., Fermi energy level is-12.571 eV. The comparisons of the results of full-electronic calculation with the frozen core calculation are given.