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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (9): 1376-1379. 上一篇    下一篇

研究论文

RuX^2+(X=O, H,N, C)分子离子的势能函数与稳定性

李权;王红艳;蒋刚;朱正和   

  1. 四川师范大学化学系.成都(610066);四川大学原子与分子物理所
  • 发布日期:2001-09-15

Potential energy function and stability of RuX^2+ (X=O, H,N, C)

Li Quan;Wang Hongyan;Jiang Gang;Zhu Zhenghe   

  1. Sichuan Normal Univ, Dept Chem Eng.Chengdu(610066)
  • Published:2001-09-15

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用密度泛函B3LYP方法对RuX^2+(X=O,H,N,C)分子离子进行了理认研究，结果表明：PuO^2+,PuH^2+,PuN^2+和PuC^2+分子离子能稳定存在，基态电子状态是X5^Σ^-(PuO^2+),X8^Σ^-(PuH^2+),X4^Σ^+(PuN^2+)和X9^Σ^-(PuC^2+),势能函数为Murrell-Sorbie热函数，并导出了相应的几何性质，力学性质和光谱数据。

关键词: 分子离子, 势能函数, 稳定性, 密度泛函理论, 力学性能

The results of the theoretical study on RuX^2+(X=O, H, N, C) using density functional method (B3LYP) show that PuO^2+, PuH^2+, PuN^2+ and PuC^2+ can be stable. Ground electronic states are X5^Σ^- (PuO^2+), X8^Σ^-(PuH^2+),X4^Σ^+(PuN^2+) and X9^Σ^-(PuC^2+), and their potential energy functions are in good agreement with the Murrell-Sorbie function, and their force constants and spectroscopic data have been worked out.

Key words: MOLECULAR ION, POTENTIAL ENERGY FUNCTIONS, STABILITY, MECHANICAL PROPETIES

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