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rdf:type
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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. (en)
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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. (en)
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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. (en)
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skos:notation
| - RIV/61388955:_____/03:54030215!RIV/2004/AV0/A54004/N
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http://linked.open.../vavai/riv/strany
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(LN00A032), Z(AV0Z4040901)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/03:54030215
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - copper carbonyls; near spectroscopic accuracy (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Physical Chemistry. A
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...ocetUcastnikuAkce
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http://linked.open...nichUcastnikuAkce
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Bludský, Ota
- Nachtigall, Petr
- Nachtigallová, Dana
- Šilhan, Martin
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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