| 单参考态微扰理论发散问题的理论研究 |
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| 引用本文： | 易 江,谢忠甫,陈飞武.单参考态微扰理论发散问题的理论研究[J].化学物理学报,2019,32(5):597-602. |
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| 作者姓名： | 易 江 谢忠甫 陈飞武 |
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| 作者单位： | 北京科技大学化学与生物工程学院化学与化学工程系，功能分子与晶态材料科学与应用北京市重点实验室，北京 100083,北京科技大学化学与生物工程学院化学与化学工程系，功能分子与晶态材料科学与应用北京市重点实验室，北京 100083,北京科技大学化学与生物工程学院化学与化学工程系，功能分子与晶态材料科学与应用北京市重点实验室，北京 100083 |
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| 摘 要： | 本文对闭壳层和开壳层分子系统由于加入弥散函数导致的单参考态微扰理论的发散问题进行了深入的研究. 发现对开壳层系统，微扰能量的振幅随体系自旋多重度的增加而增加. 本文利用Feenberg变换来处理微扰理论的发散问题. 通过调节Feenberg 变换的参数λ来加速微扰序列的收敛性. 数值计算表明，存在一个λ值，微扰序列收敛最快. 还发现该λ值随着自旋多重度增加而增加.
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| 关 键 词： | 单参考态微扰理论，发散，弥散函数，自旋多重度，Feen-berg变换 |
| 收稿时间： | 2019/4/28 0:00:00 |
Theoretical Study on Divergence Problems of Single Reference Perturbation Theories |
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| Jiang Yi,Zhong-fu Xie and Fei-wu Chen.Theoretical Study on Divergence Problems of Single Reference Perturbation Theories[J].Chinese Journal of Chemical Physics,2019,32(5):597-602. |
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| Authors: | Jiang Yi Zhong-fu Xie and Fei-wu Chen |
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| Institution: | Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China
Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Beijing 100083, China,Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China
Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Beijing 100083, China and Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China
Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Beijing 100083, China |
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| Abstract: | Divergences of the single reference perturbation theories due to the addition of diffusion basis functions have been investigated for both closed-shell and open-shell molecular systems. It is found that the oscillatory range of perturbation energies of open-shell systems increases as the spin multiplicity of systems changes from 2 to 4. Feenberg transformation is exploited to treat the divergence problems. It is found numerically that within the interval of Feenberg parameter there exists a minimum perturbation order at which the perturbation series become convergent. It is also found for the open-shell systems that the magnitude of the corresponding Feenberg parameter becomes larger as the spin multiplicity of the system of interest changes from 2 to 4. |
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| Keywords: | Single reference perturation theory Divergence Diffuse function Spin multiplicity Feenberg transformation |
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