Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (12): 1516-1519.doi: 10.3866/PKU.WHXB20061216

• ARTICLE • Previous Articles     Next Articles

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

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