用于定性和定量解释的实空间能量分解分析方法。

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

作者信息

Zhang Yueyang, Xiong Xuewei, Wu Wei, Su Peifeng

机构信息

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.

出版信息

J Chem Phys. 2024 Aug 28;161(8). doi: 10.1063/5.0221644.

DOI:10.1063/5.0221644

PMID:39171702

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.

摘要

在这项工作中，基于我们最近开发的DM-EDA方法[Zhang等人，《化学物理杂志》160, 174101 (2024)]，引入了一种实空间能量分解分析方法，称为DM-EDA(RS)。DM-EDA(RS)中的EDA项，包括静电、交换、排斥、极化和相关项，被表示为实空间中基于网格的能量密度之和。该方法能够以统一的定性和定量方式解释分子间相互作用。DM-EDA(RS)结果不仅为分子间相互作用提供了全面的解释，还为涉及不同官能团的子区域相互作用提供了见解。