0181776 - UFCH-W 20030215 RIV US eng J - Journal Article
Bludský, Ota - Šilhan, Martin - Nachtigallová, Dana - Nachtigall, Petr
Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the "Near Spectroscopic Accuracy": CO Interaction with Cu+/MFI.
Journal of Physical Chemistry A. Roč. 107, - (2003), s. 10381-10388. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : copper carbonyls * near spectroscopic accuracy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.792, year: 2003

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.
Permanent Link: http://hdl.handle.net/11104/0001937