| 在二维原子自洽场计算中的Gaussian函数展开方法 |
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| 引用本文： | 赵永芳,P. Pyykk&#.在二维原子自洽场计算中的Gaussian函数展开方法[J].计算物理,1995,12(2):157-163. |
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| 作者姓名： | 赵永芳 P. Pyykk&# |
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| 作者单位： | 1. 吉林大学原子与分子物理研究所, 长春 130023;2. Department of chemistry University of HelsinkiP.O.Box 19, SF-00014, Helsinki, Finland |
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| 摘 要： | 报告了在二维原子结构的自洽场计算中,单电子波函数向笛卡尔Gaussian函数展开的基本方法.推导了由s,p和d电子组成的闭壳层和开壳层电子组态的能量表达式,和二维的Hartree-Fock-Roothaan HFR方程,最后给出了二维原子自洽场计算的主要结果精度的讨论.
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| 关 键 词： | 二维原子 Gaussian函数展开 自洽场方法 |
| 收稿时间： | 1993-04-24 |
| 修稿时间： | 1994-10-11 |
THE GAUSSIAN FUNCTION EXPANSION METHOD OF ATOMIC SELF-CONSISTENT-FIELD COMPUTATIONS IN TWO DIMENSIONS |
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| Zhao Yongfang,P. Pyykk&#.THE GAUSSIAN FUNCTION EXPANSION METHOD OF ATOMIC SELF-CONSISTENT-FIELD COMPUTATIONS IN TWO DIMENSIONS[J].Chinese Journal of Computational Physics,1995,12(2):157-163. |
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| Authors: | Zhao Yongfang P Pyykk&# |
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| Institution: | 1. Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130023;2. Department of Chemistry, University of Helsiki, P.O.Box 19, SF-00014, Helsinki, Finland |
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| Abstract: | Self-consistent-field (SCF) method using signle electron wave functions expanded in terms of Gaussian functions is reported for atoms in two dimensions. The energy expressions are derived for closed-shell and open-shell configurations comprising, s, p, and d electrons and Hartree-Fock-Roothaan two-dimensions equation for closed-shell atoms. Finally, main results of SCF numerical computations are given and discussed. |
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| Keywords: | tow-dimensions atom gaussian function expansion SCF method |
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