| 氦原子基态能量的Roothaan-Hartree-Fock计算 |
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| 引用本文： | 陈冠军.氦原子基态能量的Roothaan-Hartree-Fock计算[J].大学物理,2010,29(12). |
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| 作者姓名： | 陈冠军 |
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| 作者单位： | 太原师范学院物理系; |
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| 摘 要： | 采用包含两个斯莱特基的"双ζ"函数说明了利用自洽场法求解基态氦原子Roothaan-Hartree-Fock方程的数值过程,计算得基态能量为-2.862 568 Hartree.利用基态的对称性,提出了通过求解泊松方程来计算库仑算符的方法,给出了交叠矩阵和单电子算符的矩阵元,并对自洽的标准作了讨论.
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| 关 键 词： | 氦原子 基态 Roothaan-Hartree-Fock方程 库仑算符 |
Roothaan-Hartree-Fock calculation of helium ground state |
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| CHEN Guan-jun.Roothaan-Hartree-Fock calculation of helium ground state[J].College Physics,2010,29(12). |
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| Authors: | CHEN Guan-jun |
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| Institution: | CHEN Guan-jun(Department of Physics,Taiyuan Normal University,Taiyuan,Shanxi 030031,China) |
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| Abstract: | The procedure for numerical solution of the Roothaan-Hartree-Fock equation for helium in its ground state with self-consistent field method is illustrated through expressing the wave function of single electron as a double-zeta function,which is the linear combination of only two Slater-type functions.The calculated result of the ground state energy is-2.862 568 Hartree.Due to the spherical symmetry of the ground state,the Coulomb operator can be computed by solving the Poisson's equation numerically,the ov... |
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| Keywords: | helium ground state Roothaan-Hartree-Fock equation Coulomb operator |
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