物理化学学报 >> 2001, Vol. 17 >> Issue (07): 622-625.doi: 10.3866/PKU.WHXB20010710

研究论文 上一篇    下一篇

PuX+(X=H,O,N,C)的结构与势能函数

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研究所,成都 610065
  • 收稿日期:2001-01-17 修回日期:2001-03-22 发布日期:2001-07-15
  • 通讯作者: 李权 E-mail:zkq2@yahoo.com

Structure and Potential Energy Function of PuX+(X=O,H,N,C)

Li Quan;Wang Hong-Yan;Jiang Gang;Zhu Zheng-He   

  1. Department of Chemistry,Sichuan Normal University,Chengdu 610066;Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065
  • Received:2001-01-17 Revised:2001-03-22 Published:2001-07-15
  • Contact: Li Quan E-mail:zkq2@yahoo.com

摘要: 用密度泛函B3LYP方法对PuX+(X=H,O,N,C)分子离子体系进行了理论研究.结果表 明,这些分子离子的基态电子状态分别是X 7Σ-(PuH+)、X 6Σ-(PuO+)、X 5Σ+(P uN+)和X 8Σ-(PuC+);势能函数为Murrell-Sorbie势函数.并得到了相应的几何性质、 力学性质和光谱数据.

关键词: 分子离子, 结构, 势能函数, 稳定性, 密度泛函理论(DFT)

Abstract: The theoretical study on PuX+(X=O,H,N,C) using density functional met hod(B3LYP) shows that PuO+、PuH+、PuN+ and PuC+ can be stable. Ground electr onic states are X 6Σ-(PuO+)、X 7Σ-(PuH+)、 X 5Σ+(PuN+) and X 8Σ-(PuC+) respectively,and their potential energy functi ons are in well agreement with the Murrell-Sorbie function,their force constant s and spectroscopic data have been obtained.

Key words: Molecular ions, Structure, Potential enegy function, Stability, Density functional theory(DFT)