Nodes in Hartree-Fock 1s atomic orbitals caused by exchange interactions

被引：3

作者：

Hatano, Yasuyo ^{[1
,2
]}

Tatewaki, Hiroshi ^{[3
]}

Yamamoto, Shigeyoshi ^{[1
]}

机构：

[1] Chukyo Univ, Inst Adv Studies Artificial Intelligence, Adv Collaborat Res Org, Kaizu Cho, Toyota, Aichi 4700393, Japan

[2] Chukyo Univ, Nagoya, Aichi, Japan

[3] Nagoya City Univ, Nagoya, Aichi, Japan

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1204卷

关键词：

Nodes in orbitals; Exchange interaction; Hartree-Fock limit; Lambda functions; Complete orthonormal system; MOLECULAR-ORBITALS; MATRIX-ELEMENTS; HYDROGEN;

D O I：

10.1016/j.comptc.2021.113400

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Precise Hartree-Fock (HF) calculations are performed for He-Kr using ? functions. Nodes appear in the 1s atomic orbitals from Na to Kr, except Mg. In Zn, a node occurs at r = 0.5588720457 au. This is the same as the node discovered by the present authors (2014) at r = 0.549308 au, but at that time it was erroneously interpreted as an artificial node. Recently, based on numerical HF calculations, Cinal (2020) reported that a node occurs at r = 0.5588720448 au and this is not an artificial node, however. The present study shows that even if the expansion terms of the basis functions are increased, the node in the Zn 1s orbital does not vanish. Therefore, it is concluded that this node is not artificial. Analyzing the HF potentials revealed that the node is caused by exchange interactions between 1s and (3s, 2p, 3p, 3d).

引用

页数：8

共 22 条

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