| PdYn±(n=0, 1, 2, 3)分子离子的结构与稳定性 |
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| 引用本文： | 李权,李德华,盛勇,朱正和.PdYn±(n=0, 1, 2, 3)分子离子的结构与稳定性[J].物理化学学报,2006,22(12):1516-1519. |
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| 作者姓名： | 李权 李德华 盛勇 朱正和 |
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| 作者单位： | (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) |
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| 基金项目： | 四川省教育厅资助项目;国家自然科学基金 |
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| 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.
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| 关 键 词： | PdY分子离子 稳定性 密度泛函理论 |
| 收稿时间： | 2006-06-23 |
| 修稿时间： | 2006年6月23日 |
Structure and Stability of PdYn± (n=0, 1, 2, 3) Molecular Ions |
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| LI Quan,LI De-Hua,SHENG Yong,ZHU Zheng-He.Structure and Stability of PdYn± (n=0, 1, 2, 3) Molecular Ions[J].Acta Physico-Chimica Sinica,2006,22(12):1516-1519. |
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| Authors: | LI Quan LI De-Hua SHENG Yong ZHU Zheng-He |
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| Institution: | (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) |
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| 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. |
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| Keywords: | PdY molecular ions Stability Density functional theory |
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