Počet záznamů: 1
Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy
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SYSNO ASEP 0347014 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy Tvůrce(i) 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)Zdroj.dok. Chemical Physics. - : Elsevier - ISSN 0301-0104
Roč. 375, č. 1 (2010), s. 26-34Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova non-adiabatic dynamics ; ultrafast phenomena ; pyrrole Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP IAA400400810 GA AV ČR - Akademie věd CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000281706200004 DOI 10.1016/j.chemphys.2010.07.014 Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2011
Počet záznamů: 1