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On the Role of Charge Transfer in Many-Body Non-Covalent Interactions
- 1.0574076 - ÚOCHB 2024 RIV US eng J - Journal Article
Řezáč, Jan - de la Lande, A.
On the Role of Charge Transfer in Many-Body Non-Covalent Interactions.
ChemPhysChem. Roč. 24, č. 18 (2023), č. článku e202300329. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT(CZ) 8J20FR003
Institutional support: RVO:61388963
Keywords : charge transfer * density functional theory * interaction energy decomposition * many-body interactions * non-covalent interactions
OECD category: Physical chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/cphc.202300329
Charge transfer is one of the mechanisms involved in non-covalent interactions. In molecular dimers, its contribution to pairwise interaction energies has been studied extensively using a variety of interaction energy decomposition schemes. In polar interactions such as hydrogen bonds, it can contribute ten or several tens of percent of the interaction energy. Less is known about its importance in higher-order interactions in many-body systems, mainly because of the lack of methods applicable to this problem. In this work, we extend our method for the quantification of the charge-transfer energy based on constrained DFT to many-body cases and apply it to model trimers extracted from molecular crystals. Our calculations show that charge transfer can account for a large fraction of the total three-body interaction energy. This also has implications for DFT calculations of many-body interactions in general as it is known that many DFT functionals struggle to describe charge-transfer effects correctly.
Permanent Link: https://hdl.handle.net/11104/0344440
Number of the records: 1