6533b7cefe1ef96bd1257b37

RESEARCH PRODUCT

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

Stefano EvangelistiMarco VerdicchioMarco VerdicchioJosé Sánchez-marínThierry LeiningerAntonio MonariAntonio Monari

subject

010304 chemical physicsChemistryAb initioGeneral Physics and Astronomy010402 general chemistryAlkali metal01 natural sciences0104 chemical sciencesCoupled cluster0103 physical sciencesPhysics::Atomic and Molecular ClustersCluster (physics)Tetrahedron[CHIM]Chemical SciencesPhysics::Chemical PhysicsPhysical and Theoretical ChemistryAtomic physicsValence electronWave functionBasis set

description

Abstract 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.

yearjournalcountryeditionlanguage
2011-02-01Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2011.01.047