Inner and outer radial density functions in many-electron atoms
Inner and outer radial density functions in many-electron atoms
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DOI：
10.1007/s00214-005-0676-6
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发表时间：
2006
影响因子：
1.7
通讯作者：
T. Koga;H. Matsuyama
中科院分区：
文献类型：
--
作者：
T. Koga;H. Matsuyama
当同时考虑任意两个电子时，多电子原子的径向密度函数D（r）被严格地分为内D <（r）和外D>（r）径向密度。因此，径向性质，如电子-核吸引能Ven和抗磁化率χ是内部和外部贡献的总和。电子-电子排斥能Vee与外层密度的负一阶矩D>（r）有近似关系。对102个处于基态的He ~ Lr原子，基于数值Hartree-Fock波函数，报道了径向密度D <（r），D>（r）和D（r）的局部极大值的不同特征.内、外组分对维能的相对贡献 也讨论了这些原子。
When any two electrons are considered simultaneously, the radial density functionD(r) in many-electron atoms is shown to be rigorously separated into innerD<(r) and outerD>(r) radial densities. Accordingly, radial properties such as the electron–nucleus attraction energyVenand the diamagnetic susceptibilityχdare the sum of the inner and outer contributions. The electron–electron repulsion energyVeehas an approximate relation with the minus first moment of the outer densityD>(r). For the 102 atoms He through Lr in their ground states, different characteristics of local maxima in the radial densitiesD<(r),D>(r), andD(r) are reported based on the numerical Hartree-Fock wave functions. Relative contributions of the inner and outer components toVenand are also discussed for these atoms.