| MTl (M＝Cu,Au, Ag)分子的势能函数与稳定性的密度泛函研究 |
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| 引用本文： | 刘凤丽,赵永芳,李新营,蒿凤有.MTl (M＝Cu,Au, Ag)分子的势能函数与稳定性的密度泛函研究[J].化学学报,2006,64(21):2157-2160. |
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| 作者姓名： | 刘凤丽 赵永芳 李新营 蒿凤有 |
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| 作者单位： | (1哈尔滨工业大学凝聚态科学与技术研究中心 哈尔滨 150001)(2黑龙江大学物理科学与技术学院 哈尔滨 150080) |
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| 基金项目： | 国家自然科学基金;黑龙江省教育厅科学技术研究项目 |
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| 摘 要： | 根据原子分子反应静力学原理导出了MTl (M＝Cu, Ag, Au)分子基态电子状态及其离解极限, 并在B3LYP/LANL2DZ水平上计算了平衡几何、振动频率和解离能. 利用Murrell-Sorbie 函数拟合出了解析势能函数, 并计算出光谱参数和力常数. 计算结果表明该分子体系是稳定存在的, 其中AuTl分子具有强较稳定性.
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| 关 键 词： | MTl(M＝Cu Ag Au)分子 势能函数 稳定性 密度泛函(B3LYP) |
| 收稿时间： | 2006-4-24 |
| 修稿时间： | 2006年4月24日 |
Density Functional Study of Potential Energy Function and Stability of MTl (M=Cu, Au, Ag) Molecules |
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| LIU,Feng-Li,ZHAO,Yong-Fang,LI,Xin-Ying,HAO,Feng-You.Density Functional Study of Potential Energy Function and Stability of MTl (M=Cu, Au, Ag) Molecules[J].Acta Chimica Sinica,2006,64(21):2157-2160. |
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| Authors: | LIU Feng-Li ZHAO Yong-Fang LI Xin-Ying HAO Feng-You |
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| Institution: | (1 Department of Physics, Center for Condensed Matter Science and Technology, Harbin Institute of Technology, Harbin 150001)(2 College of Physical Science and Technology, Heilongjiang University, Harbin 150080) |
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| Abstract: | The electronic states of ground state and the dissociation limit of MTl (M=Cu, Ag, Au) mole- cules were obtained by using atomic and molecular reaction statics. The equilibrium geometries, vibrational frequencies and dissociation energies were optimized and calculated at B3LYP/LANL2DZ theoretical level. The potential functions for title species were constructed by fitting the energy curves to the Murrell-Sorbie function, and the spectral data and force constants are derived. The results show that the AuTl is a more sta- ble species. |
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| Keywords: | MTl (M=Cu Ag Au) potential energy function stability B3LYP method |
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