A hybrid approach combining energy density analysis with the interaction energy decomposition method

Yoshiumi Kawamura, Hiromi Nakai

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

We propose a new analysis technique for characterizing molecular interactions that combines an energy decomposition scheme, such as the Kitaura-Morokuma decomposition method, with energy density analysis, which partitions the total energy of the system into atomic contributions. The combined scheme, termed Interaction-EDA, enables us to estimate the local contribution of interaction energy components, such as electrostatic, exchange, polarization, and charge transfer. The evaluation of the local interaction energy is rather important in large systems. For a numerical assessment, the Interaction-EDA method is applied to the process of CO adsorption on Si(100) - (2 × 1) surface.

Original languageEnglish
Pages (from-to)1882-1887
Number of pages6
JournalJournal of Computational Chemistry
Volume25
Issue number15
DOIs
Publication statusPublished - 2004 Nov 30

    Fingerprint

Keywords

  • CO adsorption
  • Energy decomposition
  • Interaction-EDA
  • RVS-SCF method
  • Si(100) surface

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this