Open AccessStudy on electronic structures of PuH2 with DVM
Author(s) -
Zhu Sheng Xiang,
Rui Li,
Yang Xiu Wen,
Xue Chun Rong
Publication year - 2003
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.52.67
Subject(s) - bond length , electronic structure , molecule , atomic physics , molecular geometry , materials science , spectroscopy , fermi level , fermi gamma ray space telescope , molecular physics , physics , condensed matter physics , quantum mechanics , electron
There is very little data public about the molecular structures and molecular spectroscopy for plutonium hydride. The fullelectronic 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(HH))=115.011°, bond length(PuH)=0208617nm,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.