Pauling's resonating valence bond theory of metals: some studies on lithium clusters

Autor:	A.C. Pavão, Reinaldo O. Vianna, A. D. Quintao, R. McWeeny, José R. Mohallem
Rok vydání:	1997
Předmět:	Physics Modern valence bond theory Chemical bond Orbital hybridisation Chemical physics Resonating valence bond theory Valence bond theory Atomic physics Generalized valence bond Bond order Atomic and Molecular Physics and Optics Quantum dimer models
Zdroj:	Zeitschrift f�r Physik D Atoms, Molecules and Clusters. 42:135-143
ISSN:	1431-5866 0178-7683
DOI:	10.1007/s004600050344
Popis:	We report for the first time fully ab initio valence bond (VB) calculations with explicit use of the unsynchronized resonance structures introduced by Pauling [1]. We show that resonance involving these structures largely determines the stability and conformation of the Li 4 cluster and plays a central role in a VB explanation of the 3-center bonds in planar alkali clusters. The theory can make qualitative predictions on the behaviour of general metallic clusters, and can relate stability and conformation to electronic structure, thus indicating the origin of magic numbers. This first ab initio test of Pauling’s resonating VB theory confirms the importance of the metallic orbital and the covalent character of the metal-metal bond.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c9c4b1c3e553cf93a5e6971fed00ffef https://doi.org/10.1007/s004600050344 Zobrazit plný text záznamu Full text from SpringerLink