Simulation of the influence of the core electrons by a pseudopotential I. Atoms with one and two valence electrons

被引：51

作者：

Kutzelnigg, W. ^{[1
]}

Koch, R. J. ^{[1
]}

Bingel, W. A. ^{[1
]}

机构：

[1] Lehrstuhl Theoret Chem, Gottingen, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1968年 / 2卷 / 03期

关键词：

D O I：

10.1016/0009-2614(68)85041-9

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：

Alkali atoms in ground and Rydberg states are treated as one-electron systems in the field of a pseudopotential of cut-off-Coulomb type. The appropriate cut-off radii are determined empirically v from the lowest ionization potentials and are compared with conventional ion radii. For ground states and excited states of alkaline earth atoms Hartree-Fock-calculations are performed for the two-valence-electron systems in the field of the pseudopotential determined from the corresponding singly positive ions. Good agreement with calculations that involve all electrons and with experiment is obtained.

引用

页码：197 / 201

页数：5

共 31 条

[1] PSEUDOPOTENTIALS SIZES OF ATOMS AND THEIR S-P SPLITTINGS [J].