Water Dimer under Electric Fields: An Ab Initio Investigation up to Quantum Accuracy
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F24%3A00587754" target="_blank" >RIV/61388955:_____/24:00587754 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpca.4c01553?src=getftr" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpca.4c01553?src=getftr</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.4c01553" target="_blank" >10.1021/acs.jpca.4c01553</a>
Alternative languages
Result language
angličtina
Original language name
Water Dimer under Electric Fields: An Ab Initio Investigation up to Quantum Accuracy
Original language description
It is well-established that strong electric fields (EFs) can align water dipoles, partially order the H-bond network of liquid water, and induce water splitting and proton transfers. To illuminate the fundamental behavior of water under external EFs, we present the first benchmark, to the best of our knowledge, of DFT calculations of the water dimer exposed to intense EFs against coupled cluster calculations. The analyses of the vibrational Stark effect and electron density provide a consistent picture of the intermolecular charge transfer effects driven along the H-bond by the increasing applied field at all theory levels. However, our findings prove that at extreme field regimes (1-2 V/A) DFT calculations significantly exaggerate by 10-30% the field-induced strengthening of the H-bond, both within the GGA, hybrid GGA, and hybrid meta-GGA approximations. Notably, a linear correlation emerges between the vibrational Stark effect on OH stretching and H-bond strengthening: a 1 kcal mol-1 increase corresponds to an 80 cm-1 red-shift in OH stretching frequency.
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
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
1520-5215
Volume of the periodical
128
Issue of the periodical within the volume
28
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
5490-5499
UT code for WoS article
001268366500001
EID of the result in the Scopus database
2-s2.0-85198140850