Role of Environmental Dynamic Polarizability in Static Excited State Properties of Embedded Molecular Systems: Application to Disordered Fluorographene Systems
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F23%3A10475187" target="_blank" >RIV/00216208:11320/23:10475187 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=5845iOQsks" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=5845iOQsks</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.2c06779" target="_blank" >10.1021/acs.jpcc.2c06779</a>
Alternative languages
Result language
angličtina
Original language name
Role of Environmental Dynamic Polarizability in Static Excited State Properties of Embedded Molecular Systems: Application to Disordered Fluorographene Systems
Original language description
We present an extension of the standard polarizable quantum mechanic/molecular mechanics (QM/MM) approach for treating environmental effects on excited state properties of embedded systems. A quantum polarizable atom model is derived from a full quantum description of the environment using perturbation theory for the system-environment coupling. Our model provides a more general description of the environment, including frequency-dependent atomic polarizabilities, without the loss of computational simplicity of the QM/MM approach. The classical polarizable atom description, used in the polarizable QM/ MM approach, can be obtained as a limiting case of the present model. This result enables us to pinpoint approximations and assumptions about the system inherent to a classical polarizable atom description of the environment. We apply our method to fluorographene (FG)-based systems to investigate the effects of the FG sheet on excited state properties of impurities on the FG surface. The comparison to full quantum chemistry calculations and to the standard polarizable QM/MM approach on disordered fluorographene clusters reveals the importance of the frequency dependence of atomic polarizabilities for a proper treatment of the effects of the environment on both the transition energy shifts and the interaction energies.
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
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Result continuities
Project
<a href="/en/project/GA18-18022S" target="_blank" >GA18-18022S: Graphene-based Biomimetic Light-Harvesting Systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
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
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
1932-7455
Volume of the periodical
127
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
381-392
UT code for WoS article
000907825600001
EID of the result in the Scopus database
2-s2.0-85145467277