摘要
使用密度泛函B3LYP方法对Pu2 + 2 分子离子进行了理论研究 ,结果表明 ,Pu2 + 2 分子离子是亚稳定结构 ,基态电子状态为13 Σg,势能函数可以用Z -W函数来表征 ,并首次计算获得基态分子离子的力常数和光谱数据。
The theoretical study on Pu^(2+)_2 using density functional method shows that the molecular ion is metastable. Ground electronic state is X()^(13)Σ_g for Pu^(2+)_2,the analytic potential energy function is in well agreement with the Z-W function,and the force constants and spectroscopic data have been worked out for the first time.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2003年第4期584-586,共3页
Journal of Atomic and Molecular Physics
关键词
Pu2^2+
结构
势能函数
Pu^(2+)_2
Structure
Potential energy function
