Physical analysis of the diatomic "chemical" energy components

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The recent "chemical energy component analysis" permits the total energy of a molecule to be presented approximately but to good accuracy as a sum of atomic and diatomic energy contributions. Here the diatomic energy components are further decomposed into terms of different physical origin: electrostatics (in point-charge approximation and the distributed charge corrections), exchange effects, diatomic overlap and atomic basis extension terms. This analysis may provide us with a deeper insight into the factors influencing both the chemical bonds and the nonbonded interatomic interactions.

Original languageEnglish
Pages (from-to)91-98
Number of pages8
JournalTheoretical Chemistry Accounts
Volume109
Issue number2
DOIs
Publication statusPublished - Mar 1 2003

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chemical energy
Chemical bonds
Electrostatics
Molecules
chemical bonds
nuclear energy
energy
electrostatics
approximation
molecules
interactions

Keywords

  • Analysis of exchange interactions
  • Diatomic energy components
  • Energy component analysis
  • Energy decomposition
  • Overlap interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Physical analysis of the diatomic "chemical" energy components. / Hamza, A.; Mayer, I.

In: Theoretical Chemistry Accounts, Vol. 109, No. 2, 01.03.2003, p. 91-98.

Research output: Contribution to journalArticle

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