| Gaussian程序计算的一阶超极化率的符号问题 |
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| 引用本文： | 曾薇,丁涪江,赵可清.Gaussian程序计算的一阶超极化率的符号问题[J].四川师范大学学报(自然科学版),2010,33(2). |
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| 作者姓名： | 曾薇 丁涪江 赵可清 |
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| 作者单位： | 四川师范大学,化学与材料科学学院,成都,610066 |
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| 摘 要： | 在明确了Gaussian程序的偶极矩和电偶极场的定义后,用静电场存在时单点计算的分子能量进行数值微分得到一阶超极化率,然后与Gaussian程序计算的一阶超极化率比较.发现Gaussian程序用polar关键词计算的超极化率的各分量应该变号.
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| 关 键 词： | 超极化率 Gaussian程序 量子化学 从头算 |
The Problem of the First-order Hyperpolarizability Sign Obtained by Gaussian Package Calculation |
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| ZENG Wei,DING Fu-jiang,ZHAO Ke-qing.The Problem of the First-order Hyperpolarizability Sign Obtained by Gaussian Package Calculation[J].Journal of Sichuan Normal University(Natural Science),2010,33(2). |
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| Authors: | ZENG Wei DING Fu-jiang ZHAO Ke-qing |
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| Institution: | ZENG Wei,DING Fu-jiang,ZHAO Ke-qing(College of Chemistry , Material Science,Sichuan Normal University,Chengdu 610066,Sichuan) |
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| Abstract: | After understanding the definitions of dipole moment and electric dipole field in Gaussian 0_3 package,the following procedure has been applied to calculate the first-order hyperpolarizability.By using single point calculation,the first-order hyperpolarizability has been produced by numerical differentiation of energies.When the components of the hyperpolarizability β obtained by the above two-step procedure are compared to the results calculated by using polar keyword with Gaussian package,the authors find that the sign of the components of the first hyperpolarizability calculated by using polar keyword with Gaussian package should be reversed. |
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| Keywords: | hyperpolarizability Gaussian package quantum chemistry ab initio |
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