PuN^(n+)分子离子的势能函数与稳定性

Potential Energy Function and Stability of PuN^(n+)

用密度泛函B3LYP方法对PuNn +(n =1,2 ,3)分子离子进行了理论研究 ,结果表明 :PuN+、PuN2 +分子离子能稳定存在 ,基态电子状态是X5Σ+(PuN+)和X4 Σ+(PuN2 +) ,并导出了相应的几何性质、力学性质和光谱数据。PuN3+( 5Σ、7Σ、9Σ)分子离子不能稳定存在。

The theoretical study on PuN n+ (n =1,2,3) using density functional method(B3LYP) shows that PuN + and PuN 2+ can be stable and PuN 3+ ( 5Σ、 7Σ、 9Σ) can not be stable. Ground electronic states are X 5Σ +(PuN +) and X 4Σ +(PuN 2+ ),and their Force Constants and Spectroscopic Data have been worked out.