Zeitschrift für Physik D Atoms, Molecules and Clusters

, Volume 42, Issue 2, pp 135–143

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

Authors

    • Departamento de Física, Instituto de Ciências ExatasUniversidade Federal de Minas Gerais
  • R.O. Vianna
    • Departamento de Física, Instituto de Ciências ExatasUniversidade Federal de Minas Gerais
  • A.D. Quintão
    • Departamento de Física, Instituto de Ciências ExatasUniversidade Federal de Minas Gerais
  • A.C. Pavão
    • Departamento de Química FundamentalUniversidade Federal de Pernambuco
  • R. McWeeny
    • Dipartimento di Chimica e Chimica IndustrialeUniversità di Pisa
Article

DOI: 10.1007/s004600050344

Cite this article as:
Mohallem, J., Vianna, R., Quintão, A. et al. Z Phys D - Atoms, Molecules and Clusters (1997) 42: 135. doi:10.1007/s004600050344

Abstract

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 Li4 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.

PACS

31.10.+z31.20.Rx36.40+d71.10+x

Copyright information

© Springer-Verlag 1997