Coupled-Cluster study of 'no-pair' bonding in the tetrahedral Cu4 cluster

被引：9

作者：

Verdicchio, Marco ^{[3
,4
,5
]}

Evangelisti, Stefano ^{[4
,5
]}

Leininger, Thierry ^{[4
,5
]}

Sanchez-Marin, Jose ^{[6
]}

Monari, Antonio ^{[1
,2
,4
,5
]}

机构：

[1] Nancy Univ, Inst Jean Barriol, SRSMC, Equipe Chim & Biochimie Theor, F-54506 Vandoeuvre Les Nancy, France

[2] CNRS, F-54506 Vandoeuvre Les Nancy, France

[3] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy

[4] Univ Toulouse, Lab Chim & Phys Quant, F-31062 Toulouse, France

[5] CNRS, F-31062 Toulouse, France

[6] Univ Valencia, Inst Ciencia Mol, Valencia 46980, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 503卷 / 4-6期

关键词：

SPIN LITHIUM CLUSTERS; FULL CONFIGURATION-INTERACTION; ELECTRON LOCALIZATION; STATES; MOLECULES; EXCHANGE; DYNAMICS;

D O I：

10.1016/j.cplett.2011.01.047

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：

Ab initio Coupled-Cluster calculations with single and double excitations and perturbative correction to the triple, CCSD(T), have been carried out for the high-spin electronic state, ((5) A(2)), of the copper cluster Cu-4 in its tetrahedral arrangement. Like alkali metals clusters, tetrahedral Cu-4 presents a bound quintet state, i.e., a situation where all the valence electrons are unpaired. This rather exotic wavefunction, also known as no-pair bonding state, is examined in detail. The influence of the basis set is also analyzed, as well as the importance of the core correlation and the effect of the basis-set superposition errors. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：215 / 219

页数：5

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