About: Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Photolysis of acetone upon excitation to the 3s Rydberg excited state has been studied by means of high level ab initio methods. The calculations have been performed on multiconfigurational self consistent field (MCSCF) level with a subsequent addition of dynamical correlation both by perturbation theory (CASPT2) and via a configuration interaction expansion up to double excitations (MR-CISD). In addition to the major photoreaction that is well known Norrish type α-cleavage, the formation of hydrogen and acetonyl (1-methyloxy or 2-oxopropyl) radical has been discussed. The major question addressed is whether the dynamical processes occur adiabatically on the S2 surface or diabatically, with non-adiabatic transitions taking place in the course of the reactions. Photolysis of acetone upon excitation to the 3s Rydberg excited state has been studied by means of high level ab initio methods. The calculations have been performed on multiconfigurational self consistent field (MCSCF) level with a subsequent addition of dynamical correlation both by perturbation theory (CASPT2) and via a configuration interaction expansion up to double excitations (MR-CISD). In addition to the major photoreaction that is well known Norrish type α-cleavage, the formation of hydrogen and acetonyl (1-methyloxy or 2-oxopropyl) radical has been discussed. The major question addressed is whether the dynamical processes occur adiabatically on the S2 surface or diabatically, with non-adiabatic transitions taking place in the course of the reactions. (en) Fotolýza acetonu po excitaci do 3s Rydbergova stavu byla studována pomocí ab initio metod. Výpočty byly provedeny pomoci multikonfigurační MCSCF úrovně a následně byla přičtena dynamická korelace jak pomocí poruchové teorie (CASPT2), tak pomocí konfigurační interakce (MRCI). Kromě hlavní fotoreakce - dobře známého Norrishova štěpení - byla také diskutována tvorba vodíku a acetonylového radikálu. Hlavní pozornost byla věnována otázce, zda dynamické procesy probíhají adiabaticky na povrchu druhého excitovaného stavu nebo diabaticky, s nediabatickým přechodem v průběhu reakce. (cs)
Title	Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism Fotodisociační cesty acetonu po excitaci do 3s Rydbergova stavu: Adiabatický versus diabatický mechanismus (cs) Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism (en)
skos:prefLabel	Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism Fotodisociační cesty acetonu po excitaci do 3s Rydbergova stavu: Adiabatický versus diabatický mechanismus (cs) Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism (en)
skos:notation	RIV/61388955:_____/08:00320995!RIV09-AV0-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC512), P(ME08086), Z(AV0Z40400503), Z(MSM6046137307)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Ončák, Milan
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	386538
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/08:00320995
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	photodissociation; adiabatic mechanism; diabatic mechanism (en)
http://linked.open.../riv/klicoveSlovo	photodissociation adiabatic mechanism diabatic mechanism
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[A35B7A866E26]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
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	Center for biomolecules and complex molecular systems Photochemical reactions in complex environments: Theoretical study
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	73
http://linked.open...iv/tvurceVysledku	Lischka, H. Ončák, Milan Slavíček, P. Eckert-Maksič, M. Antol, I.
http://linked.open...ain/vavai/riv/wos	000263121500005
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace Physico-chemical methods of analysis and characterization of chemical systems and biosystems
issn	0010-0765
number of pages	20 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 112 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software