Relativistic Effects in the Electronic Structure of Atoms,ACS Omega

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Relativistic Effects in the Electronic Structure of Atoms
ACS Omega ( IF 3.7 ) Pub Date : 2017-09-22 00:00:00 , DOI: 10.1021/acsomega.7b00802
Hiroshi Tatewaki _{1,

2} , Shigeyoshi Yamamoto ₃ , Yasuyo Hatano ₄

Affiliation

Periodic trends in relativistic effects are investigated from ₁H through ₁₀₃Lr using Dirac–Hartree–Fock and nonrelativistic Hartree–Fock calculations. Except for ₄₆Pd (4d¹⁰) (5s⁰), all atoms have as outermost shell the ns or n’p spinors/orbitals. We have compared the relativistic spinor energies with the corresponding nonrelativistic orbital energies. Apart from ₂₄Cr (3d⁵) (4s¹), ₄₁Nb (4d⁴) (5s¹), and ₄₂Mo (4d⁵) (5s¹), the ns₊ spinor energies are lower than the corresponding ns orbital energies for all atoms having ns spinor (ns₊) as the outermost shell, as some preceding works suggested. This indicates that kinematical effects are larger than indirect relativistic effects (the shielding effects of the ionic core plus those due to electron–electron interactions among the valence electrons). For all atoms having np₊ spinors as their outermost shell, in contrast, the np₊ spinor energies are higher than the corresponding np orbital energies as again the preceding workers suggested. This implies that indirect relativistic effects are greater than kinematical effects. In the neutral light atoms, the np_– spinor energies are close to the np₊ spinor energies, but for the neutral heavy atoms, the np_– spinor energies are considerably lower than the np₊ spinor energies (similarly, the np_– spinors are considerably tighter than the np₊ spinors), indicating the importance of the direct relativistic effects in np_–. In the valence nd and nf shells, the spinor energies are always higher than the corresponding orbital energies, except for ₄₆Pd (4d¹⁰) (5s⁰). Correspondingly, the nd and nf spinors are more diffuse than the nd and nf orbitals, except for ₄₆Pd.

中文翻译：

原子电子结构中的相对论效应

相对论效应的周期性趋势是使用Dirac–Hartree–Fock和非相对论Hartree–Fock计算方法从₁ H到₁₀₃ Lr进行调查的。除₄₆ Pd（4d ¹⁰）（5s ⁰）外，所有原子的最外层具有ns或n'p自旋/轨道。我们已经将相对论的自旋能和相应的非相对论的轨道能进行了比较。除了₂₄ Cr（3d ⁵）（4s ¹），₄₁ Nb（4d ⁴）（5s ¹）和₄₂ Mo（4d ⁵）（5s ¹）外，ns ₊对于某些以ns旋轴（ns ₊）为最外层壳的原子，自旋能低于相应的ns轨道能，如先前的一些工作所建议的那样。这表明运动学上的作用大于间接相对论上的作用（离子核的屏蔽作用加上价电子之间电子与电子的相互作用所产生的屏蔽作用）。对于具有NP所有原子₊旋量作为其最外层，与此相反，NP ₊旋量的能量是比相应的NP轨道能量更高作为再次前述工人建议。这意味着间接的相对论效应大于运动效应。在中性轻原子中，NP _-旋量的能量是接近NP ₊旋量的能量，但对中性重原子，所述NP _-旋量能量被显着地降低比NP ₊旋量能量（类似地，NP _-旋量比NP显着地更紧密₊旋量），表示的直接相对论效应中的重要性np _–。在价nd和nf壳中，自旋能始终高于相应的轨道能，但₄₆ Pd（4d ¹⁰）（5s ⁰）除外。相应地，除了₄₆ Pd以外，nd和nf旋子比nd和nf轨道更扩散。

更新日期：2017-09-22

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