| Mg2Ni分子的结构和势能函数 |
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| 引用本文： | 洪文钦,胡爱荣,阮 文.Mg2Ni分子的结构和势能函数[J].原子与分子物理学报,2014,31(2):192-196. |
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| 作者姓名： | 洪文钦 胡爱荣 阮 文 |
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| 作者单位： | 南昌大学理学院,南昌大学理学院,井冈山大学数理学院 |
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| 基金项目： | 国家自然科学基金,省市自然科学基金 |
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| 摘 要： | 采用密度泛函B3LYP方法在6-311+g(d,p)基组水平上对MgNi、Mg2和Mg2Ni分子的各种可能的结构进行优化,得到了它们的几何构型、平衡核间距、离解能和谐振频率.采用最小二乘法拟合MgNi和Mg2分子的Murrell-Sorbie势能函数,在此基础上导出光谱数据和力常数.通过多体项展式理论导出Mg2Ni分子的解析势能函数,并绘出了Mg2Ni分子的等值势能面,其等值势能面正确地反应了基态Mg2Ni分子的平衡构型特征.
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| 关 键 词： | 密度泛函(BLYP) MgNi 解析势能函数 |
Structures and potential energy functions of Mg2Ni molecule |
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| Hong Wen Qin,and RUAN Wen.Structures and potential energy functions of Mg2Ni molecule[J].Journal of Atomic and Molecular Physics,2014,31(2):192-196. |
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| Authors: | Hong Wen Qin and RUAN Wen |
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| Institution: | College of Science, Nanchang University,College of Science, Nanchang University, |
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| Abstract: | Density functional (B3LYP) method with 6-311+g(d, p) base set has been used to optimize the structures of Mg2Ni molecule, whose equilibrium nuclear distance, dissociation energies, spectral constants and harmonic frequencies have been obtained. The Murrell-Sorbie potential energy function of MgNi and Mg2 molecules have been derived to be fitted to ab initio data through the least square fitting, and the potential energy function of Mg2Ni is driven by many-body expansion theory. |
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| Keywords: | Density functional (B3LYP) method Mg2Ni Potential energy function |
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