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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

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

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

13

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

6145-6155

Kód UT WoS článku

000288447100081

EID výsledku v databázi Scopus

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