AB-INITIO ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR ELEMENTS OF GROUPS 13-17

被引：2710

作者：

BERGNER, A

DOLG, M

KUCHLE, W

STOLL, H

PREUSS, H

机构：

[1] Institut für Theoretische Chemie, Universität Stuttgart, Stuttgart, 70550

来源：

MOLECULAR PHYSICS | 1993年 / 80卷 / 06期

关键词：

D O I：

10.1080/00268979300103121

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：

Quasi-relativistic energy-adjusted ab initio pseudopotentials for the elements of groups 13-17 up to atomic number 53 (I) are presented together with corresponding energy-optimized valence basis sets. Test calculations for atomic excitation and ionization energies show the reliability of the derived pseudopotentials and basis sets.

引用

页码：1431 / 1441

页数：11

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