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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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

  • 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