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Statements

Subject Item
n2:RIV%2F60461373%3A22340%2F11%3A43875700%21RIV12-AV0-22340___
rdf:type
skos:Concept n6:Vysledek
dcterms: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.
dcterms:title
Theoretical investigation of the equilibrium structure of the FSO(3) radical Theoretical investigation of the equilibrium structure of the FSO(3) radical
skos:prefLabel
Theoretical investigation of the equilibrium structure of the FSO(3) radical Theoretical investigation of the equilibrium structure of the FSO(3) radical
skos:notation
RIV/60461373:22340/11:43875700!RIV12-AV0-22340___
n6:predkladatel
n7:orjk%3A22340
n3:aktivita
n14:P
n3:aktivity
P(GP203/09/P306), P(IAA400400504)
n3:cisloPeriodika
3
n3:dodaniDat
n4:2012
n3:domaciTvurceVysledku
n12:4682084 n12:9913343
n3:druhVysledku
n13:J
n3:duvernostUdaju
n5:S
n3:entitaPredkladatele
n20:predkladatel
n3:idSjednocenehoVysledku
235098
n3:idVysledku
RIV/60461373:22340/11:43875700
n3:jazykVysledku
n17:eng
n3:klicovaSlova
Fundamentals; Equilibrium structure; Ab initio calculations; Symmetry breaking; FSO(3); Radical
n3:klicoveSlovo
n8:FSO%283%29 n8:Ab%20initio%20calculations n8:Fundamentals n8:Symmetry%20breaking n8:Equilibrium%20structure n8:Radical
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[6A6BA8BFDFCC]
n3:nazevZdroje
Struct.Chem.
n3:obor
n11:CB
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:projekt
n15:IAA400400504 n15:GP203%2F09%2FP306
n3:rokUplatneniVysledku
n4:2011
n3:svazekPeriodika
22
n3:tvurceVysledku
Urban, Štěpán Uhlíková, Tereza
n3:wos
000290030400007
s:issn
1040-0400
s:numberOfPages
7
n19:doi
10.1007/s11224-010-9727-2
n18:organizacniJednotka
22340