Orthogonal effective atomic orbitals in the topological theory of atoms

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Abstract

A simple formalism has been developed permitting us to extract, from the molecular wave functions, the effective orthogonal atomic orbitals characterizing the actual state of the atom in the molecule within the framework of Bader's topological theory of atoms. This may give important conceptual connections between the SCF wave functions obtained in the large-scale ab initio calculations, or even at the Hartree-Fock limit, and the traditional atomic orbital picture. The method is based on some partial orthogonality properties of the non-orthogonal localized molecular orbitals constructed by requiring a maximal weight in the given atomic domain, or in another selected molecular fragment. (The use of such localized orbitals may also be of independent interest.).

Original languageEnglish
Pages (from-to)939-942
Number of pages4
JournalCanadian Journal of Chemistry
Volume74
Issue number6
Publication statusPublished - 1996

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Wave functions
Atoms
Molecular orbitals
Molecules

Keywords

  • Atomic orbitals from molecular wave functions
  • Bader's theory of atoms in molecules
  • Effective atomic orbitals
  • Non-orthogonal localized orbitals
  • Topological theory of atoms

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Orthogonal effective atomic orbitals in the topological theory of atoms. / Mayer, I.

In: Canadian Journal of Chemistry, Vol. 74, No. 6, 1996, p. 939-942.

Research output: Contribution to journalArticle

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