Development of bond energy density analysis method by informatics

Abstract

Information of strengths of chemical bondings plays an important role to understand chemical reactions and molecular properties. Our laboratory has developed the bond energy density analysis (bond-EDA) technique, which partitions the total energy of a molecule into atomic and bonding contributions, to evaluate strengths of chemical bondings. In this study, we improved the bond-EDA technique to simultaneously evaluate any bonding energies including covalent bonding, hydrogen bonding, and so on. To avoid a numerical instability when the simultaneous equation is solved, we utilized the LASSO regression, which contains the regularization term. The numerical assessments were performed in several molecules. The present scheme reproduces energies in multiple bondings such as double and triple C-C bondings as well as in the several species of chemical bondings.