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Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation
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SYSNO ASEP 0364575 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation Author(s) Barbatti, M. (DE)
Aquino, A. J. A. (AT)
Szymczak, J. J. (AT)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Lischka, H. (AT)Number of authors 5 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 13, č. 13 (2011), s. 6145-6155Number of pages 11 s. Language eng - English Country GB - United Kingdom Keywords initio calculations ; excited states ; nucleic acids ; photodynamics Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000288447100081 DOI 10.1039/c0cp01327g Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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