Relativistic Hartree-Fock-Roothaan theory for open-shell atoms
Relativistic Hartree-Fock-Roothaan theory for open-shell atoms
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开壳层原子的相对论 Hartree-Fock-Roothaan 理论
DOI：
10.1103/physreva.12.2245
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发表时间：
1975
影响因子：
2.9
通讯作者：
T. Kagawa
中科院分区：
文献类型：
--
作者：
T. Kagawa
本文将Roothaan的非相对论Hartree-Fock理论的展开方法推广到相对论情况下的一般开壳层原子。第一过渡元素的理论进行了数值应用。结果表明，传统的交换势近似使能量值有较大的偏移，而非对角的拉格朗日乘子对能量的影响很小。讨论了该理论在开壳层原子应用中的一些问题。（auth）
The expansion method for the nonrelativistic Hartree--Fock theory by Roothaan is extended to relativistic cases for general open-shell atoms. Numerical applications of the theory to the first transition elements are carried out. It is shown that the conventional approximation of the exchange potential shifts the energy value considerably, whereas the off-diagonal Lagrange multiplier has little effect on the energy. Some problems in the application of the theory to open-shell atoms are discussed. (auth)