One- and two-center energy components in the atoms in molecules theory

P. Salvador, M. Duran, I. Mayer

Research output: Contribution to journalArticle

66 Citations (Scopus)

Abstract

Hartee Fock (HF) energy of a molecule that can be presented exactly as a sum of atomic and diatomic contributions in the framework of the Atoms in Molecule (AIM) theory was demonstrated. HF energy contains both one and two electron terms described by single and two fold integrals over the 3D space. Kinetic energy integrals and the electrostatic interactions of electronic charge within a given basin contribute to the atomic energy component. Important differences found for some molecular systems showed that presence in some cases of non-nuclear attractors destroyed the chemical picture of the molecule.

Original languageEnglish
Pages (from-to)1153-1157
Number of pages5
JournalJournal of Chemical Physics
Volume115
Issue number3
DOIs
Publication statusPublished - Jul 15 2001

ASJC Scopus subject areas

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

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