物理化学学报 >> 2006, Vol. 22 >> Issue (12): 1516-1519.doi: 10.3866/PKU.WHXB20061216

研究论文 上一篇    下一篇

PdYn±(n=0, 1, 2, 3)分子离子的结构与稳定性

李权;李德华;盛勇;朱正和   

  1. (四川师范大学化学与材料科学学院, 成都 610066; 四川师范大学物理学院, 成都 610066; 四川大学材料科学与工程学院, 成都 610065; 四川大学原子分子物理研究所, 成都 610065)
  • 收稿日期:2006-06-23 修回日期:2006-08-15 发布日期:2006-12-06
  • 通讯作者: 李权 E-mail:liquan6688@163.com

Structure and Stability of PdYn±(n=0, 1, 2, 3) Molecular Ions

LI Quan;LI De-Hua;SHENG Yong;ZHU Zheng-He   

  1. (College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, P. R. China; College of Physics, Sichuan Normal University, Chengdu 610066, P. R. China; College of Material Science and Engineering, Sichuan University, Chengdu 610065, P. R. China; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China)
  • Received:2006-06-23 Revised:2006-08-15 Published:2006-12-06
  • Contact: LI Quan E-mail:liquan6688@163.com

摘要: 在Pd和Y原子相对论有效原子实势和基函数SDD下, 使用密度泛函理论B3LYP方法对PdYn±(n=0, 1, 2, 3)分子离子的势能曲线与稳定性进行计算研究, 结果表明, PdY分子和PdY−, PdY2−, PdY3−与PdY+分子离子的基态电子状态分别为X2Σ、X1Σ、X2Σ、X1Σ、X1Σ, 能稳定存在, 势能函数可用Murrell-Sorbie函数表达, 并计算得到相应的力常数与光谱数据; PdY2+和PdY3+分子离子的基态分别为X2Σ和X1Σ, 是亚稳定态, PdY3+分子离子的三重态是排斥态, 不能稳定存在.

关键词: PdY分子离子, 稳定性, 密度泛函理论

Abstract: The potential energy curves and stability of PdYn± (n=0, 1, 2, 3) were calculated using density functional theory B3LYP method with relativistic effective core potential and SDD basis for Pd and Y atoms. PdY molecular, PdY−, PdY2−, PdY3−, and PdY+ molecular ions could be stable with the ground states X2Σ, X1Σ, X2Σ, X2Σ, X1Σ, respectively. Their Murrell-Sorbie analytic potential energy functions were derived to be fitted with ab initio data, and force constants and spectroscopic data were derived. PdY2+ and PdY3+ molecular ions could be metastable with the ground states X2Σ and X2Σ, PdY3+ molecular ion could not be stable with a repulsive character.

Key words: PdY molecular ions, Stability, Density functional theory