title: Bond energy analysis revisited and designed toward a rigorous methodology.
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 C(2)H(2), C(2)H(4), and C(2)H(6), 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.
authors.affiliation: Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan. nakai@waseda.jp
authors.forename: Hiromi
authors.initials: H
authors.lastname: Nakai
authors.forename: Hideaki
authors.initials: H
authors.lastname: Ohashi
authors.forename: Yutaka
authors.initials: Y
authors.lastname: Imamura
authors.forename: Yasuaki
authors.initials: Y
authors.lastname: Kikuchi
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D000475:Alkenes / Q000737:chemistry; D000480:Alkynes / Q000737:chemistry; D011789:Quantum Theory
chemical_list: D000473:Alkanes; D000475:Alkenes; D000480:Alkynes