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| 基态MgAl分子势能函数的研究 | |
| 引用本文： | 黄多辉,何建勇,高曾辉,王藩候.基态MgAl分子势能函数的研究[J].宜宾学院学报,2008,8(12). |
| 作者姓名： | 黄多辉 何建勇 高曾辉 王藩候 |
| 作者单位： | 1. 宜宾学院,计算物理重点实验室,四川,宜宾644000;宜宾学院,物理与电子工程系,四川,宜宾644000 2. 宜宾学院,物理与电子工程系,四川,宜宾644000 3. 宜宾学院,计算物理重点实验室,四川,宜宾644000 |
| 基金项目： | 四川省青年科技基金，四川省青年项目 |
| 摘 要： | 本文采用密度泛函理论中的B3LYP方法，以cc-pVDZ为基函数，对MgAl分子的基态势能进行计算，根据计算值拟合出了MgAl分子的势能函数的各参数，并根据拟合出的参数值计算出了力常数和光谱数据． |
| 关 键 词： | MgAl 势能函数 B3LYP |
On Potential Energy Function for Ground State of MgAl Molecule |
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| Authors: | HUANG Duo-hui HE Jian-yong GAO Zeng-hui WANG Fan-hou |
| Institution: | HUANG Duo-hui1,2,HE Jian-yong2,GAO Zeng-hui2,WANG Fan-hou1(1.Yibin University Key Laboratory of Computational Physics,Yibin University,Yibin 644000,China,2.Department of the Physics , Electronic Engineering,China) |
| Abstract: | In the article,the potential energy for the ground state of MgAl molecule is calculated by using the method B3LYP with cc-PVDZ basis set.Supported by the calculated results,the parameters of the MgAl potential energy function are obtained by the least-squares fit.Based on these fitted parameters,the force constants and spectrum data are derived. |
| Keywords: | MgAl B3LYP |
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