About: Theoretical investigation of the equilibrium structure of the FSO(3) radical

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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	Six different theoretical approaches (MP2, DFT-B3LYP/MPW3LYP, QCISD, UHF/ROHF-CCSD, UHF/ROHF-CCSD[T], and EOMIP-CCSD) were employed for a detailed theoretical investigation of a minimum on the potential surface of the fluorosulfate radical FSO(3) ground state. Optimized geometries, spin distributions, vibrational frequencies, and centrifugal distortion constants were calculated within C (3v) and C (1) initial symmetry constraints. Six different theoretical approaches (MP2, DFT-B3LYP/MPW3LYP, QCISD, UHF/ROHF-CCSD, UHF/ROHF-CCSD[T], and EOMIP-CCSD) were employed for a detailed theoretical investigation of a minimum on the potential surface of the fluorosulfate radical FSO(3) ground state. Optimized geometries, spin distributions, vibrational frequencies, and centrifugal distortion constants were calculated within C (3v) and C (1) initial symmetry constraints. (en)
Title	Theoretical investigation of the equilibrium structure of the FSO(3) radical Theoretical investigation of the equilibrium structure of the FSO(3) radical (en)
skos:prefLabel	Theoretical investigation of the equilibrium structure of the FSO(3) radical Theoretical investigation of the equilibrium structure of the FSO(3) radical (en)
skos:notation	RIV/60461373:22340/11:43875700!RIV12-AV0-22340___
http://linked.open...avai/predkladatel	Fakulta chemicko-inženýrská
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GP203/09/P306), P(IAA400400504)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Urban, Štěpán Uhlíková, Tereza
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	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	235098
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/11:43875700
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Fundamentals; Equilibrium structure; Ab initio calculations; Symmetry breaking; FSO(3); Radical (en)
http://linked.open.../riv/klicoveSlovo	Equilibrium structure FSO(3) Fundamentals Radical Symmetry breaking Ab initio calculations
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[6A6BA8BFDFCC]
http://linked.open...i/riv/nazevZdroje	Struct.Chem.
http://linked.open...in/vavai/riv/obor	CB
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Calculations and analyses of high resolution microwave spectra of species of atmospheric and astrophysical interest Microwave spectroscopy of nitrogen and halogen atmospheric components with significant hyperfine structure of rotational levels
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	22
http://linked.open...iv/tvurceVysledku	Urban, Štěpán Uhlíková, Tereza
http://linked.open...ain/vavai/riv/wos	000290030400007
issn	1040-0400
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s11224-010-9727-2
http://localhost/t...ganizacniJednotka	22340
is http://linked.open...avai/riv/vysledek of	Theoretical investigation of the equilibrium structure of the FSO(3) radical Theoretical investigation of the equilibrium structure of the FSO(3) radical

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