Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F17%3A43914223" target="_blank" >RIV/60461373:22340/17:43914223 - isvavai.cz</a>
Result on the web
<a href="http://onlinelibrary.wiley.com/doi/10.1002/jcc.24696/abstract" target="_blank" >http://onlinelibrary.wiley.com/doi/10.1002/jcc.24696/abstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.24696" target="_blank" >10.1002/jcc.24696</a>
Alternative languages
Result language
angličtina
Original language name
Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anions
Original language description
An efficient approach for quantitative modeling of liquid phase photoelectron spectra, reorganization energies, and redox potentials with DFT-based molecular dynamics simulations is presented. The method is based on a large scale cluster-continuum approach combined with the so-called reflection principle (RP). Finite size clusters of solute molecules with solvating water molecules are at first generated using either classical molecular dynamics or molecular dynamics with a quantum thermostat which accounts for nuclear quantum effects. In the next step, the electron binding energies are calculated. Finite-size corrections for (i) positions of electron binding energies and (ii) width of the spectrum are evaluated via a dielectric continuum approach. The performance of such a reflection principle with additional broadening approach (RP-AB) for oxidation of multiply charged iron anions, [Fe(CN)6]4− and [Fe(CN)6]3− is demonstrated. The role of nuclear quantum effects is discussed as well as the relation between spectroscopic data and electrochemical quantities. Results are compared with recent liquid photoemission experiments, explaining the obstacles for applying liquid phase photoemission spectroscopy as a direct method for obtaining absolute redox potentials and suggesting a way to overcome them.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
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 Computational Chemistry
ISSN
0192-8651
e-ISSN
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Volume of the periodical
38
Issue of the periodical within the volume
7
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
"427–437"
UT code for WoS article
000392858000004
EID of the result in the Scopus database
2-s2.0-85010430882