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Citation: LI Quan, LI De-Hua, SHENG Yong, ZHU Zheng-He. Structure and Stability of PdY^n±(n=0, 1, 2, 3) Molecular Ions[J]. Acta Physico-Chimica Sinica, ;2006, 22(12): 1516-1519. doi: 10.3866/PKU.WHXB20061216 shu

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

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 Date: 23 June 2006
Available Online: 6 December 2006

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.
- PdY molecular ions;Stability;Density functional theory
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Structure and Stability of PdYn±(n=0, 1, 2, 3) Molecular Ions

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通讯作者: 陈斌, bchen63@163.com

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