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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F05%3A00023554%21RIV06-MSM-61388963
rdf:type
skos:Concept n15:Vysledek
dcterms:description
Periodic DFT and combined quantum mechanics/interatomic potential function (QM-pot) models were used to describe the interaction of CO with the Cu+ sites in FER. The CO stretching frequencies were calculated using omega(CO)/r(CO) scaling method relating frequencies determined using a high-level quantum-chemical (coupled clusters) method for simple carbonyls to CO bond lengths calculated using periodic DFT and QM-pot methods for the Cu+-zeolite system. Periodický DFT a kombinovaný QM-pot přístup byl použit k popisu interakce CO s aktivními centry (Cu+) v zeolitech. CO vibrační frekvence v systému Cu+/FER byly vypočteny omega(CO)/r(CO) škálovací metodou, která je založena na korelaci mezi CO frekvencí (CCSD(T)) a CO vazebnou délkou (DFT) získanou na řadě modelových molekul. Periodic DFT and combined quantum mechanics/interatomic potential function (QM-pot) models were used to describe the interaction of CO with the Cu+ sites in FER. The CO stretching frequencies were calculated using omega(CO)/r(CO) scaling method relating frequencies determined using a high-level quantum-chemical (coupled clusters) method for simple carbonyls to CO bond lengths calculated using periodic DFT and QM-pot methods for the Cu+-zeolite system.
dcterms:title
Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study Studium interakce CO s aktivními centry (Cu) v zeolitech: periodický a hybridní QM/IPF přístup Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study
skos:prefLabel
Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study Studium interakce CO s aktivními centry (Cu) v zeolitech: periodický a hybridní QM/IPF přístup
skos:notation
RIV/61388963:_____/05:00023554!RIV06-MSM-61388963
n3:strany
9631;9638
n3:aktivita
n11:P n11:Z
n3:aktivity
P(LC512), Z(AV0Z4055905)
n3:cisloPeriodika
-
n3:dodaniDat
n14:2006
n3:domaciTvurceVysledku
n7:8602077 n7:1747681 n7:7734700
n3:druhVysledku
n10:J
n3:duvernostUdaju
n12:S
n3:entitaPredkladatele
n13:predkladatel
n3:idSjednocenehoVysledku
546605
n3:idVysledku
RIV/61388963:_____/05:00023554
n3:jazykVysledku
n17:eng
n3:klicovaSlova
Cu-exchanged zeolites; carbon-monoxide
n3:klicoveSlovo
n9:Cu-exchanged%20zeolites n9:carbon-monoxide
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[4692B6CF020E]
n3:nazevZdroje
Journal of Physical Chemistry. B
n3:obor
n4:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
6
n3:projekt
n18:LC512
n3:rokUplatneniVysledku
n14:2005
n3:svazekPeriodika
109
n3:tvurceVysledku
Bucko, T. Šilhan, Martin Benco, L. Hafner, J. Bludský, Ota Nachtigall, Petr
n3:zamer
n16:AV0Z4055905
s:issn
1089-5647
s:numberOfPages
8