Bond Energy Density Analysis Combined with Informatics Technique

Hiromi Nakai, Junji Seino, Kairi Nakamura

Research output: Contribution to journalArticle

Abstract

Bond energy density analysis, a two-body energy decomposition scheme, was extended by revisiting the constraint conditions and using the informatics technique. The present scheme can evaluate the bond energies (BEs) for all interatomic pairs including both strong chemical bonds and weak through-space/bond interactions, and bond dissociation energies (BDEs) constructed from BEs. The newly derived formula, presented in the form of the system of linear equations, tends to result in the overfitting problem owing to the small components originating from the weak through-space/bond interactions. Hence, we adopt the least absolute shrinkage and selection operator technique. Numerical assessments of the present scheme were performed for C-C and C-H bonds in typical hydrocarbons as well as 44 chemical bonds, i.e., covalent and ionic bonds, in 33 small molecules involving second- and third-row atoms. The statistics for the BDE estimation confirms the accuracy of the present scheme.

Original languageEnglish
Pages (from-to)7777-7784
Number of pages8
JournalThe journal of physical chemistry. A
Volume123
Issue number36
DOIs
Publication statusPublished - 2019 Sep 12

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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