Bond Energy Density Analysis Combined with Informatics Technique

Hiromi Nakai*, Junji Seino, Kairi Nakamura

*この研究の対応する著者

研究成果: Article査読

2 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)7777-7784
ページ数8
ジャーナルJournal of Physical Chemistry A
123
36
DOI
出版ステータスPublished - 2019 9 12

ASJC Scopus subject areas

  • 物理化学および理論化学

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