| SiGe和SiSe分子基态的结构和解析势能函数 |
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| 引用本文： | 焦东升,王红艳.SiGe和SiSe分子基态的结构和解析势能函数[J].四川大学学报(自然科学版),2009,46(4):999-1004. |
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| 作者姓名： | 焦东升 王红艳 |
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| 作者单位： | 1. 四川大学原子与分子物理研究所,成都,610065
2. 西南交通大学理学院,成都,610031 |
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| 基金项目： | 用QM/MM方法研究过渡金属羰基原子簇化合物的结构和催化性能(10774104) |
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| 摘 要： | 本文利用密度泛函方法，优化了SiGe和SiSe的基态能量，平衡结构和谐振频率. 根据原子分子反应静力学原理，导出了SiGe和SiSe的合理离解极限和离解能. 应用密度泛函（B3LYP）扫描了SiGe和SiSe分子基态的势能曲线，并利用最小二乘法拟合得到了SiGe和SiSe的M-S解析势能函数，并计算出各态的谐振频率, 力常数和光谱数据.
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| 关 键 词： | 从头算 基态 势能函数 |
| 收稿时间： | 7/27/2008 4:56:29 PM |
| 修稿时间： | 8/29/2008 9:52:43 PM |
Theoretical study of structural and analytical potential energy |
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| JIAO Dong-Sheng and WANG Hong-Yan.Theoretical study of structural and analytical potential energy[J].Journal of Sichuan University (Natural Science Edition),2009,46(4):999-1004. |
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| Authors: | JIAO Dong-Sheng and WANG Hong-Yan |
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| Institution: | Institute of Atomic and Molecular Physics , Sichuan University;College of Sciences, Southwest Jiaotong University |
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| Abstract: | Using Density Function Theory, the energies, equilibrium structure and harmonic frequency of SiGe and SiSe were calculated. Based on the theory of atomic and molecular statics, the reasonable dissociation limit and dissociation energy for the ground state of SiGe and SiSe were derived. The potential energy curve scan of the ground state for SiGe and SiSe were carried out using B3LYP. Murrell-Sorbie analytical potential energy functions of SiGe and SiSe have been derived by using ab initio data and the least-square fitting method, and harmonic frequency, force constant and spectroscopic data also have been calculated. |
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| Keywords: | ab initio ground state DFT potential energy function |
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