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Potential Energy Function and Stability of PuNn+
Li Quan,Jiang Gang,Zhu Zhenghe
Author NameAffiliation
Li Quan Department of Chemistry, Sichuan Normal University, Chengdu 610066 
Jiang Gang Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 
Zhu Zhenghe Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 
Abstract:
The theoretical study on PuNn+( n= 1, 2, 3) using density functional method (B3LYP) shows that PuN+and PuN2+can be stable and PuN3+(5Σ、7Σ、9Σ) can not be stable. Ground electronic states are X5Σ+(PuN+) and X4Σ+(PuN2+),and their Force Constants and Spectroscopic Data have been worked out.
Key words:  PuNn+, Molecular ions, Potential energy Function, Stability, Density Functional Theory(DFT)
FundProject:国家自然科学基金资助项目(19974026)和四川省教育厅青年基金(川教计[2000]26号)资助.
PuNn+分子离子的势能函数与稳定性
李权,蒋刚,朱正和
摘要:
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X5∑+(PuN+)和X4∑+(PuN2+),并导出了相应的几何性质、力学性质和光谱数据.PuN3+(5∑、7∑、9∑)分子离子不能稳定存在.
关键词:  PuNn+  分子离子  势能函数  稳定性  密度泛函理论(DFT)
DOI:10.1088/1674-0068/14/3/303-307
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