Počet záznamů: 1
Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation
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SYSNO ASEP 0364575 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation Tvůrce(i) Barbatti, M. (DE)
Aquino, A. J. A. (AT)
Szymczak, J. J. (AT)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Lischka, H. (AT)Celkový počet autorů 5 Zdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 13, č. 13 (2011), s. 6145-6155Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova initio calculations ; excited states ; nucleic acids ; photodynamics Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP LC512 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000288447100081 DOI 10.1039/c0cp01327g Anotace 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 different conical 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 of the S1 surface. Sixteen percent of trajectories do not relax to the minimum and deactivate with a time constant of only 13 fs. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2012
Počet záznamů: 1