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用密度泛函B3LYP方法对PuHn+ (n=1,2,3)分子离子进行了理论研究.结果表明,P uH+,PuH2+分子离子能稳定存在，基态电子状态是X7Σ -(PuH+)和X8Σ-(PuH2+),并 导出了相应的几何性质、力学性质和光谱数据.PuH3+(7Σ-
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关键词:
- PuHn+ /
- 分子离子 /
- 势能函数 /
- 密度泛函理论(DFT)
The theoretical study on PuHn+(n=1,2,3) using density functional meth od(B3LYP) shows that PuH+ and PuH2+ can be stable and PuH3+(7Σ-) cannot be stable. Electronic ground sta tes are X7Σ-(PuH+) and X8Σ-(PuH2+),and their force constants and spectroscopic data have bee n worked out.-
Keywords:
- PuHn+ /
- molecular ions /
- potentional energy function /
- density function al theory
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中国物理学会期刊
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