About: The quantum chemical study of the electronic states of S2Cl and its monovalent ions

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	High-level quantum chemical techniques have been utilized to accurately describe the geometrical parameters, vibrational frequencies and dissociation pathways of the X 2A%22, 1 2A, 2 2A, 2 2A%22 states of S2Cl; X 1A, 1 3A%22, 1 1A%22, 1 3A states of S2Cl+; X 1A, 1 3A, 1A%22 states of S2Cl–, and the corresponding excitation energies have been obtained from the energies extrapolated to their complete basis set limits. It has been established that the 2 2A and 2 2A%22 terms of S2Cl exhibit a strong multi-reference character, while all the remaining excited states are dominated by the single replacements from the reference determinants. The enthalpies of the decomposition reactions have been obtained to aid in the investigations into the photolysis of S2Cl2 and related systems. The value of the ionization potential of S2Cl has been found within the error bars of the experiment, and a reliable estimate of its electron affinity, EA002.352 eV, has been proposed. High-level quantum chemical techniques have been utilized to accurately describe the geometrical parameters, vibrational frequencies and dissociation pathways of the X 2A%22, 1 2A, 2 2A, 2 2A%22 states of S2Cl; X 1A, 1 3A%22, 1 1A%22, 1 3A states of S2Cl+; X 1A, 1 3A, 1A%22 states of S2Cl–, and the corresponding excitation energies have been obtained from the energies extrapolated to their complete basis set limits. It has been established that the 2 2A and 2 2A%22 terms of S2Cl exhibit a strong multi-reference character, while all the remaining excited states are dominated by the single replacements from the reference determinants. The enthalpies of the decomposition reactions have been obtained to aid in the investigations into the photolysis of S2Cl2 and related systems. The value of the ionization potential of S2Cl has been found within the error bars of the experiment, and a reliable estimate of its electron affinity, EA002.352 eV, has been proposed. (en)
Title	The quantum chemical study of the electronic states of S2Cl and its monovalent ions The quantum chemical study of the electronic states of S2Cl and its monovalent ions (en)
skos:prefLabel	The quantum chemical study of the electronic states of S2Cl and its monovalent ions The quantum chemical study of the electronic states of S2Cl and its monovalent ions (en)
skos:notation	RIV/61389021:_____/12:00379947!RIV13-GA0-61389021
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP205/11/2070), Z(AV0Z20430508), Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Živný, Oldřich
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 fyziky plazmatu AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	163819
http://linked.open...ai/riv/idVysledku	RIV/61389021:_____/12:00379947
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	CBS; CCSD(T); excitations (en)
http://linked.open.../riv/klicoveSlovo	CBS CCSD(T) excitations
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[050D55DFC34B]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Modeling
http://linked.open...in/vavai/riv/obor	BL
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Interaction of steam plasma jet with solids, liquids and gases in low pressure and gasification reactors
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	18
http://linked.open...iv/tvurceVysledku	Czernek, Jiří Živný, Oldřich
http://linked.open...ain/vavai/riv/wos	000308114000016
http://linked.open...n/vavai/riv/zamer	Physical and chemical processes in plasmas and theis applications Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
issn	1610-2940
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s00894-012-1422-3

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