Application of relativistic quantum chemistry to the electronic energy levels of the uranyl ion

被引：82

作者：

Zhang, ZY ^{[1
]}

Pitzer, RM ^{[1
]}

机构：

[1] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 34期

关键词：

D O I：

10.1021/jp991867q

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ground and excited electronic states of the uranyl ion UO22+ are computed using relativistic core and spin-orbit potentials and multireference graphical unitary group approach configuration interaction as implemented in the COLUMBUS suite of programs. Excitation energies, symmetric stretch vibrational frequencies, and angular momentum coupling properties are compared to the extent possible with spectroscopic data from Cs2UO2Cl4 and CsUO2(NO3)(3).

引用

页码：6880 / 6886

页数：7

共 82 条

[11] SELF-CONSISTENT FIELD CALCULATION OF ELECTRONIC-STRUCTURE OF URANYL-ION (UO2++) [J].