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

Yoshiumi Kawamura, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

30 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)1882-1887
ページ数6
ジャーナルJournal of Computational Chemistry
25
15
DOI
出版ステータスPublished - 2004 11 30

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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