Energy partitioning for "fuzzy" atoms

P. Salvador, I. Mayer

Research output: Contribution to journalArticle

65 Citations (Scopus)

Abstract

The total energy of molecule in terms of 'fuzzy atoms' presented as sum of one- and two-atomic energy components is described. The divisions of three-dimensional physical space into atomic regions exhibit continuous transition from one to another. The energy components are on chemical energy scale according to proper definitions. The Becke's integration scheme and weight function determines realization of method which permits effective numerical integrations.

Original languageEnglish
Pages (from-to)5046-5052
Number of pages7
JournalThe Journal of Chemical Physics
Volume120
Issue number11
DOIs
Publication statusPublished - Mar 15 2004

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chemical energy
Atoms
nuclear energy
numerical integration
Nuclear energy
division
atoms
Molecules
energy
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Energy partitioning for "fuzzy" atoms. / Salvador, P.; Mayer, I.

In: The Journal of Chemical Physics, Vol. 120, No. 11, 15.03.2004, p. 5046-5052.

Research output: Contribution to journalArticle

Salvador, P. ; Mayer, I. / Energy partitioning for "fuzzy" atoms. In: The Journal of Chemical Physics. 2004 ; Vol. 120, No. 11. pp. 5046-5052.
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