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Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00364575" target="_blank" >RIV/61388963:_____/11:00364575 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1039/c0cp01327g" target="_blank" >http://dx.doi.org/10.1039/c0cp01327g</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1039/c0cp01327g" target="_blank" >10.1039/c0cp01327g</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

  • Original language description

    Deactivation of UV-excited cytosine is investigated by non-adiabatic dynamics simulations, optimization of conical intersections, and determination of reaction paths. Quantum chemical calculations are performed up to the MR-CISD level. Dynamics simulations were performed at multiconfigurational level with the surface hopping method including four electronic states. The results show the activation of four distinct reaction pathways at two different subpicosecond time scales and involving three differentconical intersections. Most trajectories relax to a minimum of the S1 state and deactivate with a time constant of 0.69 ps mainly through a semi-planar conical intersection along the no.pi.* surface. A minor fraction deactivate along .pi.pi.* regions ofthe S1 surface. Sixteen percent of trajectories do not relax to the minimum and deactivate with a time constant of only 13 fs.

  • 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

    <a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2011

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Physical Chemistry Chemical Physics

  • ISSN

    1463-9076

  • e-ISSN

  • Volume of the periodical

    13

  • Issue of the periodical within the volume

    13

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    11

  • Pages from-to

    6145-6155

  • UT code for WoS article

    000288447100081

  • EID of the result in the Scopus database