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

    Fingerprint

ASJC Scopus subject areas

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

Cite this