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The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study
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SYSNO ASEP 0364667 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study Author(s) Barbatti, M. (DE)
Szymczak, J. J. (AT)
Aquino, A. J. A. (AT)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Lischka, H. (AT)Number of authors 5 Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 134, č. 1 (2011), 14304/1-14304/5Number of pages 5 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 000286010600013 DOI 10.1063/1.3521498 Annotation Ab initio surface hopping dynamics calculations were performed for the biologically relevant tautomer of guanine in gas phase excited into the first .pi.pi.* state. The results show that the complete population of UV-excited molecules returns to the ground state following an exponential decay within -220 fs. This value is in good agreement with the experimentally obtained decay times of 148 and 360 fs. No fraction of the population remains trapped in the excited states. The internal conversion occurs in the ππ*state at two related types of conical intersections strongly puckered at the C2 atom. Only a small population of about 5% following an alternative pathway via a .pi.pi.* state was found in the dynamics. 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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