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量子化学计算中广泛使用的Slater原子轨函式中包含有效核电荷Z~*=Z′-σ。Z~*的计算方法系由Slater提出,徐光宪等改进后,计算原子各级电离势更准确。其他作者也提出过种种算法。但所有算法都将不同元素原子的相应轨函间的屏蔽作用视为相同。事实上,既然各元素原子的轨函因核电荷Z′不同而有差异,不同元素原子的相应轨函间的屏蔽也应随Z′变化。本文即试图探讨这方面的规律。
Slater atomic orbitals, which are widely used in quantum chemistry calculations, contain the effective nuclear charge Z ~ * = Z’-σ. The calculation method of Z ~ * is proposed by Slater. After Xu Guangxian and other improvements, the calculation of the ionization potential at all levels of atoms is more accurate. Other authors have also proposed various algorithms. However, all algorithms treat the masking effect of the corresponding orbitals of different elemental atoms as the same. In fact, since the orbital of each elemental atom is different due to the different nuclear charges Z ’, the shielding between the corresponding orbital elements of different elemental atoms should also change with Z’. This article attempts to explore the law in this area.