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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F03%3A54030215%21RIV%2F2004%2FAV0%2FA54004%2FN
rdf:type
skos:Concept n15:Vysledek
dcterms:description
A scaling method based on the linear correlation between the CO bond length and the CO stretching frequency has been applied to the CO molecule adsorbed on the Cu-exchanged MFI zeolite. Effects of anharmonicity, cluster size, unit cell size, and the Madelung potential were investigated. Interaction of CO with zeolite frawork was described at the combined RI-BLYP/IPF level. The inner part of the combined model (RI-BLYP description) consisted of up to 23 TO4 tetrahedra. The effect of the Madelung potential on CO stretching frequencies was negligible.All Cu+ sites on the channel intersection and on thewall of the main channel are characterized by the CO stretching frequencies in the narrow range of 2159-2164 cm-1 in excellent agreement with experimental data. A scaling method based on the linear correlation between the CO bond length and the CO stretching frequency has been applied to the CO molecule adsorbed on the Cu-exchanged MFI zeolite. Effects of anharmonicity, cluster size, unit cell size, and the Madelung potential were investigated. Interaction of CO with zeolite frawork was described at the combined RI-BLYP/IPF level. The inner part of the combined model (RI-BLYP description) consisted of up to 23 TO4 tetrahedra. The effect of the Madelung potential on CO stretching frequencies was negligible.All Cu+ sites on the channel intersection and on thewall of the main channel are characterized by the CO stretching frequencies in the narrow range of 2159-2164 cm-1 in excellent agreement with experimental data.
dcterms:title
Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI. Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI.
skos:prefLabel
Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI. Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI.
skos:notation
RIV/61388955:_____/03:54030215!RIV/2004/AV0/A54004/N
n3:strany
10381;10388
n3:aktivita
n13:P n13:Z
n3:aktivity
P(LN00A032), Z(AV0Z4040901)
n3:cisloPeriodika
N/A
n3:dodaniDat
n12:2004
n3:domaciTvurceVysledku
n7:1747681 n7:9831339 n7:7734700 n7:8602077
n3:druhVysledku
n14:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n5:predkladatel
n3:idSjednocenehoVysledku
600280
n3:idVysledku
RIV/61388955:_____/03:54030215
n3:jazykVysledku
n10:eng
n3:klicovaSlova
copper carbonyls; near spectroscopic accuracy
n3:klicoveSlovo
n4:copper%20carbonyls n4:near%20spectroscopic%20accuracy
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[1AD37460E406]
n3:nazevZdroje
Journal of Physical Chemistry. A
n3:obor
n16:CF
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
4
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:projekt
n11:LN00A032
n3:rokUplatneniVysledku
n12:2003
n3:svazekPeriodika
107
n3:tvurceVysledku
Bludský, Ota Nachtigall, Petr Nachtigallová, Dana Šilhan, Martin
n3:zamer
n18:AV0Z4040901
s:issn
1089-5639
s:numberOfPages
8