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

    Energy Method
    Hybrid Approach
    Decomposition Method
    Energy Density
    Decomposition
    Molecular interactions
    Carbon Monoxide
    Energy
    Interaction
    Charge transfer
    Electrostatics
    Polarization
    Adsorption
    Local Interaction
    Charge Transfer
    Partition
    Decompose
    Evaluation
    Estimate

    Keywords

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

    ASJC Scopus subject areas

    • Chemistry(all)
    • Safety, Risk, Reliability and Quality

    Cite this

    A hybrid approach combining energy density analysis with the interaction energy decomposition method. / Kawamura, Yoshiumi; Nakai, Hiromi.

    In: Journal of Computational Chemistry, Vol. 25, No. 15, 30.11.2004, p. 1882-1887.

    Research output: Contribution to journalArticle

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