About: Multiple pathways in the photodynamics of a polar .pi.-bond: A case study of silaethylene

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Byla provedena %22surface hopping%22 dynamika způsobem %22on-the-fly%22 pomocí kvantově chemické metody multireferenční konfigurační interakce za účelem výzkumu fotodynamiky silaethylenu (SiCH4). Byl zkoumán vývoj stavů S0 a S1 během prvních 100 fs po fotoexcitaci. Na rozdíl od předpokladů založených na předešlých statických výpočtech byly objeveny dva mechanismy odpovídající dvěma energetickým cestám s minimem energie, které ukazují charaktericky odlišné doby života. Bipyramidalizaci vs. torzi a valenční vibraci byla připsána odpovědnost za chování, které vede molekulu jednou z těchto cest. (cs) Surface-hopping dynamics carried out on-the-fly was performed by means of quantum chemical multireference configuration interaction methods in order to investigate the photodynamics of silaethylene (SiCH4). The evolution of the So and S, states were investigated during the first 100 fs after photoexcitation. In contrast to expectations based on previous static calculations, two mechanisms were found, corresponding to two minimum energy paths, which show characteristically different lifetimes. The bipyramidalization vs. torsion and stretching modes were identified to be responsible for this behavior driving the molecule into one of the two pathways. Surface-hopping dynamics carried out on-the-fly was performed by means of quantum chemical multireference configuration interaction methods in order to investigate the photodynamics of silaethylene (SiCH4). The evolution of the So and S, states were investigated during the first 100 fs after photoexcitation. In contrast to expectations based on previous static calculations, two mechanisms were found, corresponding to two minimum energy paths, which show characteristically different lifetimes. The bipyramidalization vs. torsion and stretching modes were identified to be responsible for this behavior driving the molecule into one of the two pathways. (en)
Title	Multiple pathways in the photodynamics of a polar .pi.-bond: A case study of silaethylene Vícenásobné cesty ve fotodynamice polární .pi.-vazby: případ studia silaethylenu (cs) Multiple pathways in the photodynamics of a polar .pi.-bond: A case study of silaethylene (en)
skos:prefLabel	Multiple pathways in the photodynamics of a polar .pi.-bond: A case study of silaethylene Vícenásobné cesty ve fotodynamice polární .pi.-vazby: případ studia silaethylenu (cs) Multiple pathways in the photodynamics of a polar .pi.-bond: A case study of silaethylene (en)
skos:notation	RIV/61388955:_____/06:00044317!RIV07-AV0-61388955
http://linked.open.../vavai/riv/strany	377;382
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(KSK4040110), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	4-6
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Pittner, Jiří
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	487306
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/06:00044317
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Wigner distribution approach; state energy surfaces; ab-initio; molecular-dynamics (en)
http://linked.open.../riv/klicoveSlovo	molecular-dynamics ab-initio Wigner distribution approach state energy surfaces
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[0ADF23579008]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Theoretical fundamentals of chemical reactions and processes
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	418
http://linked.open...iv/tvurceVysledku	Lischka, H. Pittner, Jiří Barbatti, M. Bonačič-Koutecký, V. Zechmann, G.
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0009-2614
number of pages	6 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Multiple pathways in the photodynamics of a polar .pi.-bond: A case study of silaethylene Multiple pathways in the photodynamics of a polar .pi.-bond: A case study of silaethylene

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