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Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy
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SYSNO ASEP 0347014 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy Author(s) Barbatti, M. (AT)
Pittner, Jiří (UFCH-W) RID, ORCID
Pederzoli, Marek (UFCH-W) ORCID, RID
Werner, U. (DE)
Mitrić, R. (DE)
Bonačić-Koutecký, V. (DE)
Lischka, H. (AT)Source Title Chemical Physics. - : Elsevier - ISSN 0301-0104
Roč. 375, č. 1 (2010), s. 26-34Number of pages 9 s. Language eng - English Country NL - Netherlands Keywords non-adiabatic dynamics ; ultrafast phenomena ; pyrrole Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA400400810 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000281706200004 DOI 10.1016/j.chemphys.2010.07.014 Annotation Non-adiabatic dynamics simulations were performed for pyrrole at time-dependent density functional theory level using the trajectory surface hopping approach. Initial conditions were prepared based on the UV-absorption spectrum so as to simulate monochromatic absorption in three distinct spectral regions. The results showed predominance of the NH-stretch mechanism for excited-state relaxation. With increasing initial energy, however, other mechanisms are activated as well, even though they still occurred for a minor fraction of the trajectories. Dynamics starting at the origin of the absorption spectrum exhibited internal conversion to the ground state with a time constant of 20 fs. In contrast, dynamics starting at higher energies gave rise to much longer time constants for internal conversion near 200 fs. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2011
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