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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F11%3A00368055%21RIV12-AV0-61388963
rdf:type
skos:Concept n13:Vysledek
dcterms:description
Separability of the CO2 asymmetric stretching mode is probed theoretically by performing highly accurate vibrational calculations on the CO2 and K+CO2 model systems. The proposed approach is applied to a model case of the vibrational dynamics of the CO2 molecule adsorbed in K-FER zeolite. The CCSD(T) level is fully adequate for quantitative decription of the CO2 vibrational dynamics, and all important effects on the vibrational dynamics of CO2 adsorption complexes can be estimated rather accurately (within 5 cm–1) at the DFT level of theory. Separability of the CO2 asymmetric stretching mode is probed theoretically by performing highly accurate vibrational calculations on the CO2 and K+CO2 model systems. The proposed approach is applied to a model case of the vibrational dynamics of the CO2 molecule adsorbed in K-FER zeolite. The CCSD(T) level is fully adequate for quantitative decription of the CO2 vibrational dynamics, and all important effects on the vibrational dynamics of CO2 adsorption complexes can be estimated rather accurately (within 5 cm–1) at the DFT level of theory.
dcterms:title
Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode
skos:prefLabel
Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode
skos:notation
RIV/61388963:_____/11:00368055!RIV12-AV0-61388963
n13:predkladatel
n14:ico%3A61388963
n4:aktivita
n12:P n12:Z
n4:aktivity
P(GAP208/11/0436), P(LC512), P(ME10032), Z(AV0Z40550506), Z(MSM0021620857)
n4:cisloPeriodika
6
n4:dodaniDat
n8:2012
n4:domaciTvurceVysledku
n9:7734700 n9:5865875 n9:1747681
n4:druhVysledku
n15:J
n4:duvernostUdaju
n18:S
n4:entitaPredkladatele
n5:predkladatel
n4:idSjednocenehoVysledku
238358
n4:idVysledku
RIV/61388963:_____/11:00368055
n4:jazykVysledku
n10:eng
n4:klicovaSlova
adsorption of CO2; vibrational dynamics; DFT calculations
n4:klicoveSlovo
n7:vibrational%20dynamics n7:adsorption%20of%20CO2 n7:DFT%20calculations
n4:kodStatuVydavatele
CZ - Česká republika
n4:kontrolniKodProRIV
[3D2D1CA6085B]
n4:nazevZdroje
Collection of Czechoslovak Chemical Communications
n4:obor
n16:CF
n4:pocetDomacichTvurcuVysledku
3
n4:pocetTvurcuVysledku
3
n4:projekt
n17:LC512 n17:GAP208%2F11%2F0436 n17:ME10032
n4:rokUplatneniVysledku
n8:2011
n4:svazekPeriodika
76
n4:tvurceVysledku
Špirko, Vladimír Nachtigall, Petr Bludský, Ota
n4:wos
000291434900003
n4:zamer
n19:AV0Z40550506 n19:MSM0021620857
s:issn
0010-0765
s:numberOfPages
14
n20:doi
10.1135/cccc2011028