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
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Czech description
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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
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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
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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
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