Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00364303" target="_blank" >RIV/61388963:_____/11:00364303 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp201327w" target="_blank" >http://dx.doi.org/10.1021/jp201327w</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp201327w" target="_blank" >10.1021/jp201327w</a>
Alternative languages
Result language
angličtina
Original language name
Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms
Original language description
Nonadiabatic dynamics simulations performed at the state-averaged CASSCF method are reported for uracil. The dominant mechanism is characterized by relaxation into the S(2) minimum of .pi.pi.* character followed by the relaxation to the S(1) minimum of n.pi. * character. This mechanism contributes to the slower relaxation with a decay constant larger than 1.5 ps, in good agreement with the long time constants experimentally observed. A minor fraction of trajectories decay to the ground state with a timeconstant of about 0.7 ps, which should be compared to the experimentally observed short constant. A contribution of the relaxation proceeding via a ring-opening conical intersection was also observed. The existence of these two latter channels togetherwith a reduced long time constant is responsible for a significantly shorter lifetime of uracil compared to that of thymine.
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
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
21
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
5247-5255
UT code for WoS article
000290914500003
EID of the result in the Scopus database
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