On the Role of Charge Transfer in Many-Body Non-Covalent Interactions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00574076" target="_blank" >RIV/61388963:_____/23:00574076 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1002/cphc.202300329" target="_blank" >https://doi.org/10.1002/cphc.202300329</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.202300329" target="_blank" >10.1002/cphc.202300329</a>
Alternative languages
Result language
angličtina
Original language name
On the Role of Charge Transfer in Many-Body Non-Covalent Interactions
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/8J20FR003" target="_blank" >8J20FR003: Quantifying the contribution of charge transfer to the many-body effects in non- covalent interactions</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemPhysChem
ISSN
1439-4235
e-ISSN
1439-7641
Volume of the periodical
24
Issue of the periodical within the volume
18
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
e202300329
UT code for WoS article
001033774100001
EID of the result in the Scopus database
2-s2.0-85165437982