| 双原子分子CuMg的势能函数与稳定性的密度泛函研究 |
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| 引用本文： | 胡纪平,刘凤丽,刘凤敏,其木苏荣.双原子分子CuMg的势能函数与稳定性的密度泛函研究[J].哈尔滨师范大学自然科学学报,2013(5):46-48. |
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| 作者姓名： | 胡纪平 刘凤丽 刘凤敏 其木苏荣 |
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| 作者单位： | [1]北京信息科技大学 [2]黑龙江大学 |
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| 基金项目： | 北京市教委科研计划项目（KM201311232020）;黑龙江省教育厅科学技术研究项目（12521425） |
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| 摘 要： | 根据原子分子反应静力学原理导出了CuMg分子基态电子状态及其离解极限,并在B3 LYP/LANL2DZ水平上计算了平衡几何、振动频率、电离能和电子亲和能.利用Murrell-Sorbie函数拟合出了解析势能函数,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.
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| 关 键 词： | CuMg分子 势能函数 密度泛函（B3LYP） |
Potential Energy Function and Stability of Diatomic Molecule CuMg |
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| Institution: | Hu Jiping, Liu Fengli, Liu Fengmin, Qimu Surong (1. Beijing Information Science and Technology University;2. Heilongjiang University) |
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| Abstract: | Based on the Atomic and Molecular Reaction Statics, the ground electronic state for CuMg （X2∑） and the dissociation limit have been derived. Using Density functional theory （B3LYP） and LANL2DZ basis sets, the molecular equilibrium geometry, frequency, ionization energy and electron affinity energy of CuMg have been calculated. The potential function for the molecule is constructed by fitting the energy curve to a Murrell -Sorbie function, and the force constants and the spectral data are derived. |
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| Keywords: | Molecule CuMg Density functional theory Analytical potential functions |
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