Revised model core potentials for first-row transition-metal atoms from Sc to Zn

被引：16

作者：

Osanai, You

Mon, Ma San ^{[1
]}

Noro, Takeshi ^{[2
]}

Mori, Hirotoshi ^{[1
]}

Nakashima, Hisaki ^{[1
]}

Klobukowski, Mariusz ^{[3
]}

Miyoshi, Eisaku ^{[1
,4
]}

机构：

[1] Kyushu Univ, Grad Sch Engn Sci, Fukuoka 8168580, Japan

[2] Hokkaido Univ, Div Chem, Grad Sch Sci, Sapporo, Hokkaido 0600810, Japan

[3] Univ Alberta, Dept Chem, Edmonton, AB T6G 2G2, Canada

[4] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 452卷 / 1-3期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/j.cplett.2007.12.019

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：

We have developed new relativistic model core potentials (MCPs) for the first-row transition-metal atoms from Sc to Zn, in which 3s and 3p electrons are treated explicitly together with the 3d and 4s electrons. By adding suitable correlating functions, we demonstrated that the present MCP basis sets show reasonable performance in describing the electronic structures of atoms and molecules, bringing about accurate excitation energies for atoms and good molecular spectroscopic constants. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：210 / 214

页数：5

共 38 条

[1] MODEL POTENTIAL STUDY OF THE INTERACTIONS IN AR2, KR2 AND XE2 DIMERS [J].