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Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F13%3A43895774" target="_blank" >RIV/60461373:22340/13:43895774 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1021/jp4098777" target="_blank" >http://dx.doi.org/10.1021/jp4098777</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/jp4098777" target="_blank" >10.1021/jp4098777</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption

  • Original language description

    We present simulated electronic absorption spectra of isolated and solvated nitrate anion in the UV region, focusing primarily on the absorption into the first absorption band around 300 nm. This weak absorption band in this spectral region is responsible for the generation of NOx in the polar areas or OH? radicals in the hydrosphere. The 300 nm absorption band is symmetrically strongly forbidden and coupling of at least two vibrational modes is needed to allow the transition in the isolated nitrate anion. Further symmetry breaking is provided by solvation. In this study we model the absorption spectra of nitrate-water clusters using the combined reflection principle path integral molecular dynamics (RP-PIMD) method. Condensed phase UV spectra are modeled within a cluster-continuum model. The calculated spectra are compared with experimental bulk phase measurements and reasonable agreement is found. We also provide a benchmarking of the DFT functionals to be used for a description of t

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

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)<br>S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2013

  • 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

  • Volume of the periodical

    117

  • Issue of the periodical within the volume

    48

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    10

  • Pages from-to

    12868-12877

  • UT code for WoS article

    000328100800020

  • EID of the result in the Scopus database