基态MgB的势能函数研究 |
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引用本文: | 黄多辉,王藩候.基态MgB的势能函数研究[J].宜宾学院学报,2007,7(6):33-35. |
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作者姓名: | 黄多辉 王藩候 |
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作者单位: | 宜宾学院,计算物理重点实验室,四川,宜宾,644000 |
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基金项目: | 宜宾学院校科研和教改项目 |
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摘 要: | 用密度泛函理论B3LYP方法和6-311+G(2DF)基函数对基态MgB分子的势能函数进了数值计算,采用最小二乘法拟合出了Murrell-Sor-bie势能函数的参数,并根据拟合出的参数值计算出力常数和光谱数据。
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关 键 词: | 密度泛函理论 MgB 光谱常数 |
文章编号: | 1671-5365(2007)06-0033-03 |
修稿时间: | 2007-05-09 |
On Potential Energy Function for the Ground State of MgB |
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Authors: | HUANG Duo-hui WANG Fan-hou |
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Institution: | Key Laboratory of Computational Physics, WANG Fan - hou Yibin University, Yibin 644007, China |
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Abstract: | The potential energy function for the ground state of MgB is calculated by using density functional theory method B3LYP and 6-311 G(2DF) basis set.The parameters of Murrell-Sorbie potential function is obtained by the least-square fit.Based on these fitted parameters,the force constants and spectrum data are derived. |
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Keywords: | MgB |
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