Real-space energy decomposition analysis method for qualitative and quantitative interpretations

Author:

Zhang Yueyang1ORCID,Xiong Xuewei1ORCID,Wu Wei1ORCID,Su Peifeng1ORCID

Affiliation:

1. The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University , Xiamen, Fujian 361005, China

Abstract

In the work, a real-space energy decomposition analysis method, called DM-EDA(RS), is introduced based on our recently developed DM-EDA method [Zhang et al., J. Chem. Phys. 160, 174101 (2024)]. The EDA terms in DM-EDA(RS), including electrostatic, exchange, repulsion, polarization, and correlation, are expressed as the summations of grid-based energy density in real-space. This method is able to interpret intermolecular interactions in a unified qualitative and quantitative way. DM-EDA(RS) results provide not only comprehensive explanations for intermolecular interactions but also insights for sub-region interactions involving different functional groups.

Funder

National Natural Science Foundation of China

Publisher

AIP Publishing

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