Energy partitioning for "fuzzy" atoms

P. Salvador, I. Mayer

Research output: Contribution to journalArticle

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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
JournalJournal of Chemical Physics
Volume120
Issue number11
DOIs
Publication statusPublished - Mar 15 2004

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ASJC Scopus subject areas

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

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