Bond energy analysis revisited and designed toward a rigorous methodology

Hiromi Nakai, Hideaki Ohashi, Yutaka Imamura, Yasuaki Kikuchi

研究成果: Article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号124105
ジャーナルJournal of Chemical Physics
135
12
DOI
出版ステータスPublished - 2011 9 28

ASJC Scopus subject areas

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

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