Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the "Near Spectroscopic Accuracy": CO Interaction with Cu+/MFI
1.
SYSNO ASEP
0181776
Druh ASEP
J - Článek v odborném periodiku
Zařazení RIV
J - Článek v odborném periodiku
Poddruh J
Ostatní články
Název
Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the "Near Spectroscopic Accuracy": CO Interaction with Cu+/MFI
Tvůrce(i)
Bludský, Ota (UFCH-W) Šilhan, Martin (UFCH-W) Nachtigallová, Dana (UFCH-W) Nachtigall, Petr (UFCH-W)
Zdroj.dok.
Journal of Physical Chemistry A. - : American Chemical Society
- ISSN 1089-5639
Roč. 107, - (2003), s. 10381-10388
Poč.str.
8 s.
Jazyk dok.
eng - angličtina
Země vyd.
US - Spojené státy americké
Klíč. slova
copper carbonyls ; near spectroscopic accuracy
Vědní obor RIV
CF - Fyzikální chemie a teoretická chemie
CEP
LN00A032 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy
CEZ
AV0Z4040901 - UFCH-W
Anotace
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.
