On the Role of Charge Transfer in Many-Body Non-Covalent Interactions

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

On the Role of Charge Transfer in Many-Body Non-Covalent Interactions

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

On the Role of Charge Transfer in Many-Body Non-Covalent Interactions

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/8J20FR003" target="_blank" >8J20FR003: Studium vlivu přenosu náboje na neaditivitu mezimolekulových interakcí</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

ChemPhysChem

ISSN

1439-4235

e-ISSN

1439-7641

Svazek periodika

24

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

e202300329

Kód UT WoS článku

001033774100001

EID výsledku v databázi Scopus

2-s2.0-85165437982