DOI

A method for chemical bonding analysis based on the minimal basis of Wannier-type atomic orbitals (WTAOs) is suggested. WTAOS are formed by the Bloch states of upper valence and lower conduction bands. They are centered on atoms and have the symmetry of atomic-like functions. A variational procedure is formulated for WTAOs generation. This procedure is equally applied to Bloch states in a basis of LCAO, plane waves, or any other set of functions. The proposed approach is used in analysis of the local properties of the electronic structure (atomic charges, bond orders, covalencies, and valencies) in silver halides AgF, AgCl, and AgBr obtained by the Hartree-Fock LCAO method. The advantages of WTAOs population analysis in comparison to the traditional LCAO Mulliken and Löwdin ones are discussed.

Original languageEnglish
Pages (from-to)95-105
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume96
Issue number2
DOIs
StatePublished - 15 Jan 2004

    Research areas

  • Bloch functions, Bonding analysis, Energy structure calculations, Hartree-Fock LCAO method, Silver halides, Wannier functions

    Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

ID: 84354688