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

5 被引用数 (Scopus)


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.

ジャーナルJournal of Chemical Physics
出版ステータスPublished - 2011 9月 28

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学


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