Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LC512" target="_blank" >LC512: Centrum biomolekul a komplexních molekulových systémů</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

115

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

5247-5255

Kód UT WoS článku

000290914500003

EID výsledku v databázi Scopus

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