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Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms
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SYSNO ASEP 0364303 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms Author(s) Nachtigallová, Dana (UOCHB-X) RID, ORCID
Aquino, A. J. A. (AT)
Szymczak, J. J. (AT)
Barbatti, M. (DE)
Hobza, Pavel (UOCHB-X) RID, ORCID
Lischka, H. (AT)Number of authors 6 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 21 (2011), s. 5247-5255Number of pages 9 s. Language eng - English Country US - United States Keywords ab 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 000290914500003 DOI 10.1021/jp201327w Annotation 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 time constant 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 together with a reduced long time constant is responsible for a significantly shorter lifetime of uracil compared to that of thymine. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2012
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