About: Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy (en)
skos:prefLabel	Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy (en)
skos:notation	RIV/61388955:_____/10:00347014!RIV11-AV0-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400400810), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Pittner, Jiří Pederzoli, Marek
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	274976
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/10:00347014
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	non-adiabatic dynamics; ultrafast phenomena; pyrrole (en)
http://linked.open.../riv/klicoveSlovo	ultrafast phenomena pyrrole non-adiabatic dynamics
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[1DE07EC4EF9B]
http://linked.open...i/riv/nazevZdroje	Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	Efficient methods for ab-initio non-adiabatic molecular dynamics
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	375
http://linked.open...iv/tvurceVysledku	Lischka, H. Pittner, Jiří Barbatti, M. Pederzoli, Marek Bonačić-Koutecký, V. Mitrić, R. Werner, U.
http://linked.open...ain/vavai/riv/wos	000281706200004
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0301-0104
number of pages	9 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

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