About: The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+

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

About: The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+ 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	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) Pro získání geometrií a excitačních energií rozsáhlé sady nízkoležících excitovaných stavů NO2-, CCl2 a OF2+, jež byly již dříve studovány přístupem MRSDCI/DZ+P, byla použita jednoreferenční metoda pohybových rovnic spřažených klastrů (EOM-CC) s bázovými funkcemi aug-cc-pVTZ. Metodika EOM-CC/aug-cc-pVTZ poskytla výsledky blízké MRSDCI/DZ+P a experimentálním datům, což opravňuje její využití pro odhady chybějících experimentálních údajů. (cs)
Title	The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+ The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+ (en) EOM-CC studie nízko ležících stavů NO-2, CCl2 a OF2+ (cs)
skos:prefLabel	The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+ The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+ (en) EOM-CC studie nízko ležících stavů NO-2, CCl2 a OF2+ (cs)
skos:notation	RIV/00216305:26220/07:PU69215!RIV08-GA0-26220___
http://linked.open.../vavai/riv/strany	29-33
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GA102/06/1337)
http://linked.open...iv/cisloPeriodika	1-3
http://linked.open...vai/riv/dodaniDat	2008
http://linked.open...aciTvurceVysledku	Živný, Oldřich 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	Vysoké učení technické v Brně / Fakulta elektrotechniky a komunikačních technologií
http://linked.open...dnocenehoVysledku	420303
http://linked.open...ai/riv/idVysledku	RIV/00216305:26220/07:PU69215
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	EOM-CC, excited states, triatomic molecules (en)
http://linked.open.../riv/klicoveSlovo	triatomic molecules excited states EOM-CC
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[534552D6336F]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (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, Oldřich
issn	0009-2614
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	26220
is http://linked.open...avai/riv/vysledek of	The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+ The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+ The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+

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, 58 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software