Effective atomic orbitals for fuzzy atoms

I. Mayer, P. Salvador

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the "fuzzy" atoms. In all cases studied, there were as many effective orbitals that have considerable occupation numbers as orbitals in the classical minimal basis. That is considered to be of high conceptual importance.

Original languageEnglish
Article number234106
JournalThe Journal of Chemical Physics
Volume130
Issue number23
DOIs
Publication statusPublished - 2009

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orbitals
Atoms
Wave functions
atoms
occupation
Molecules
wave functions
molecules

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Effective atomic orbitals for fuzzy atoms. / Mayer, I.; Salvador, P.

In: The Journal of Chemical Physics, Vol. 130, No. 23, 234106, 2009.

Research output: Contribution to journalArticle

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