Influence of Small Changes in Intermolecular Distances on Results of Interaction Energy Decomposition for Stacking Interactions, Hydrogen Bonds, and Antiparallel Interactions
Year: 2026
Type: article
Abstract: A SAPT (Symmetry Adapted Perturbation Theory) decomposition analysis was performed for various types of noncovalent interactions (stacking, hydrogen bonds, antiparallel) for various distances of interacting fragments. Although total interaction energy does not significantly change within the small range around the optimal distance, the energy contributions can significantly change in some systems. This is particularly pronounced for stacking interactions, while for hydrogen bonds and antiparallel interaction the energy contributions do not significantly change around the optimal distance. Thus, it is very important to precisely determine the optimal distance between the interacting fragments when performing SAPT analysis of noncovalent interactions, especially for stacking interactions, since the general conclusions about the nature of interactions can differ in the small range of distances between the interacting fragments.
DOI: 10.3390/ijms27219436
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,499
OpenAlex ID: W7203685104