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Potential Energy Function and Stability of PuNn+
Li Quan1, Jiang Gang2, Zhu Zhenghe2
1.Department of Chemistry, Sichuan Normal University, Chengdu 610066;2.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1, 蒋刚2, 朱正和2
1.四川师范大学化学系,成都 610066;2.四川大学原子与分子物理所,成都 610065
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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