Issue 27, 2023

Energy decomposition analysis methods for intermolecular interactions with excited states

Abstract

Intermolecular interactions with excited states play important roles in various photochemical and photophysical processes. In this work, an energy decomposition analysis (EDA) method of intermolecular interactions for systems in which one monomer is in a singly excited state while others are in their ground states, called GKS-EDA(TD), is proposed. Based on the computational results of time-dependent density functional theory (TD-DFT), GKS-EDA(TD) divides the total interaction energy with excited states into electrostatic, exchange-repulsion, polarization, correlation and dispersion. The nature of intermolecular interactions in test examples with their low-lying singly excited states is investigated, which shows that GKS-EDA(TD) can be used for various intermolecular interactions with different excitation modes. Furthermore, GKS-EDA(TD) is employed to explore the non-covalent interactions in a series of C60⋯ nucleic acid base complexes with the decomposition of excitation energy contribution.

Graphical abstract: Energy decomposition analysis methods for intermolecular interactions with excited states

Supplementary files

Article information

Article type
Paper
Submitted
18 Apr 2023
Accepted
15 Jun 2023
First published
16 Jun 2023

Phys. Chem. Chem. Phys., 2023,25, 18139-18148

Energy decomposition analysis methods for intermolecular interactions with excited states

Z. Tang, B. Shao, W. Wu and P. Su, Phys. Chem. Chem. Phys., 2023, 25, 18139 DOI: 10.1039/D3CP01760E

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