Revised model core potentials for third-row transition-metal atoms from Lu to Hg

被引：24

作者：

Mori, Hirotoshi ^{[2
,3
]}

Ueno-Noto, Kaori ^{[2
]}

Osanai, You ^{[4
]}

Noro, Takeshi ^{[5
]}

Fujiwara, Takayuki ^{[1
]}

Klobukowski, Mariusz ^{[6
]}

Miyoshi, Eisaku ^{[1
,3
]}

机构：

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

[2] Ochanomizu Univ, Ocha Dai Acad Prod, Div Adv Sci, Bunkyo Ku, Tokyo 1128610, Japan

[3] JST CREST, Kawaguchi, Saitama 3320012, Japan

[4] Aomori Univ, Fac Pharmaceut Sci, Aomori 0300943, Japan

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

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

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 476卷 / 4-6期

基金：

日本学术振兴会;

关键词：

SPECTRAL REPRESENTATION TECHNIQUE; MAIN-GROUP ELEMENTS; MOLECULAR CALCULATIONS; BASIS-SETS; PERTURBATION-THEORY; EXCITED-STATES; AGH; 1ST-ROW; CHARGE; AUH;

D O I：

10.1016/j.cplett.2009.06.019

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 produced new relativistic model core potentials (spdsMCPs) for the third-row transition-metal atoms from Lu to Hg explicitly treating explicitly 5s and 5p electrons in addition to 5d and 6s electrons in the same manner for the first- and second-row transition-metal atoms given in the previous Letters [Y. Osanai, M. S. Mon, T. Noro, H. Mori, H. Nakashima, M. Klobukowski, E. Miyoshi, Chem. Phys. Lett. 452 (2008) 210; Y. Osanai, E. Soejima, T. Noro, H. Mori, M. S. Mon, M. Klobukowski, E. Miyoshi, Chem. Phys. Lett. 463 (2008) 230]. Using suitable correlating functions with the split-valence MCP functions, we demonstrate 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 proper spectroscopic constants for Au-2, Hg-2, and AuH. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：317 / 322

页数：6

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