An exact chemical decomposition scheme for the molecular energy

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Abstract

A very simple scheme is proposed to present the SCF molecular energy exactly as a sum of one- and two-center (mono- and diatomic) energy components, accounting for the bond formation, non-bonded repulsion, promotion etc. effects on the chemical energy scale. Generalization to the correlated case is expected to be straightforward.

Original languageEnglish
Pages (from-to)265-269
Number of pages5
JournalChemical Physics Letters
Volume382
Issue number3-4
DOIs
Publication statusPublished - Dec 5 2003

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ASJC Scopus subject areas

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

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