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Photodynamics simulations of thymine: relaxation into the first excited singlet state
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SYSNO ASEP 0334356 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Photodynamics simulations of thymine: relaxation into the first excited singlet state Author(s) Szymczak, J. J. (AT)
Barbatti, M. (AT)
Soo Hoo, J. T. (US)
Adkins, J. A. (US)
Windus, T. L. (US)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Lischka, Hans (UOCHB-X)Number of authors 7 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 113, č. 45 (2009), s. 12686-12693Number of pages 8 s. Language eng - English Country US - United States Keywords nucleic acid bases ; nonadiabatic dynamics simulations ; relaxation mechanism 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 000271428100044 DOI 10.1021/jp905085x Annotation Ab initio nonadiabatic dynamics simulations are reported for thymine with focus on the S2 to S1 deactivation using the state-averaged CASSCF method. The photodynamical process starts with a fast (<100 fs) planar relaxation from the S2 pipi* state into the piOpi* minimum of the S2 state. The time in reaching the S2/S1 intersections, through which thymine can deactivate to S1, is delayed by both the change in character between the states as well as the flatness of the S2 surface. The present dynamics simulations show that not only the piOpi* S2 trapping but also the trapping in the npi* S1 minimum contribute to the elongation of the excited state lifetime of thymine. 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 2010
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