Bond energy analysis revisited and designed toward a rigorous methodology

Hiromi Nakai, Hideaki Ohashi, Yutaka Imamura, Yasuaki Kikuchi

    Research output: Contribution to journalArticle

    2 Citations (Scopus)

    Abstract

    The present study theoretically revisits and numerically assesses two-body energy decomposition schemes including a newly proposed one. The new decomposition scheme is designed to make the equilibrium bond distance equivalent with the minimum point of bond energies. Although the other decomposition schemes generally predict the wrong order of the C-C bond strengths of C2H2, C2H4, and C 2H6, the new decomposition scheme is capable of reproducing the C-C bond strengths. Numerical assessment on a training set of molecules demonstrates that the present scheme exhibits a stronger correlation with bond dissociation energies than the other decomposition schemes do, which suggests that the new decomposition scheme is a reliable and powerful analysis methodology.

    Original languageEnglish
    Article number124105
    JournalJournal of Chemical Physics
    Volume135
    Issue number12
    DOIs
    Publication statusPublished - 2011 Sep 28

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    methodology
    Decomposition
    decomposition
    energy
    education
    dissociation
    Molecules
    molecules

    ASJC Scopus subject areas

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

    Cite this

    Bond energy analysis revisited and designed toward a rigorous methodology. / Nakai, Hiromi; Ohashi, Hideaki; Imamura, Yutaka; Kikuchi, Yasuaki.

    In: Journal of Chemical Physics, Vol. 135, No. 12, 124105, 28.09.2011.

    Research output: Contribution to journalArticle

    Nakai, Hiromi ; Ohashi, Hideaki ; Imamura, Yutaka ; Kikuchi, Yasuaki. / Bond energy analysis revisited and designed toward a rigorous methodology. In: Journal of Chemical Physics. 2011 ; Vol. 135, No. 12.
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