About: The EOM-CC studies of low-lying electronic states of NO2-, CCl2 and OF2+./sup

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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The equation-of-motion single-reference coupled-cluster (EOM-CC) method was combined with the aug-cc-pVTZ basis set to obtain the geometries and excitation energies of an extensive set of low-lying excited states of NO2-, CCl2 and OF2+, which was previously studied by the multireference MRSDCI/DZ+P approach. The EOM-CC/aug-cc-pVTZ strategy yielded results close to the MRSDCI/DZ+P data and the experiment, which warrants its application for estimating unavailable experimental values. The equation-of-motion single-reference coupled-cluster (EOM-CC) method was combined with the aug-cc-pVTZ basis set to obtain the geometries and excitation energies of an extensive set of low-lying excited states of NO2-, CCl2 and OF2+, which was previously studied by the multireference MRSDCI/DZ+P approach. The EOM-CC/aug-cc-pVTZ strategy yielded results close to the MRSDCI/DZ+P data and the experiment, which warrants its application for estimating unavailable experimental values. (en) Metoda EOM-CC a bázové funkce aug-cc-pVTZ byly použity pro získání geometrií a excitačních energií pro rozsáhlou sadu nízkoležících elektronických stavů NO2-, CCl2 a OF2+. Obdržené výsledky byly v dobré shodě s výpočetními MRSDCI/DZ+P a experimentálními údaji, což opravňuje používat přístup EOM-CC/aug-cc-pVTZ pro získávání chybějících experimentálních hodnot. (cs)
Title	The EOM-CC studies of low-lying electronic states of NO2-, CCl2 and OF2+./sup Studium nízkoležících elektronických stavů NO2-, CCl2 a OF2+ metodou EOM-CC (cs) The EOM-CC studies of low-lying electronic states of NO2-, CCl2 and OF2+./sup (en)
skos:prefLabel	The EOM-CC studies of low-lying electronic states of NO2-, CCl2 and OF2+./sup Studium nízkoležících elektronických stavů NO2-, CCl2 a OF2+ metodou EOM-CC (cs) The EOM-CC studies of low-lying electronic states of NO2-, CCl2 and OF2+./sup (en)
skos:notation	RIV/61389013:_____/07:00080351!RIV07-AV0-61389013
http://linked.open.../vavai/riv/strany	29;33
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA102/06/1337), Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	1-3
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Czernek, 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 makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	420304
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/07:00080351
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	electronic states; ab initio; EOM-CC (en)
http://linked.open.../riv/klicoveSlovo	ab initio EOM-CC electronic states
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[B36952EEDC89]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	JA
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Thermodynamic and transport properties of electric arc plasma
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	435
http://linked.open...iv/tvurceVysledku	Czernek, Jiří Živný, O.
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
issn	0009-2614
number of pages	5 (xsd:int)
is http://linked.open...avai/riv/vysledek of	The EOM-CC studies of low-lying electronic states of NO2-, CCl2 and OF2+./sup The EOM-CC studies of low-lying electronic states of NO2-, CCl2 and OF2+./sup The EOM-CC studies of low-lying electronic states of NO2-, CCl2 and OF2+./sup

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