. . "N/A" . "[1AD37460E406]" . "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 . . "Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI." . "8"^^ . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . . . "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" . "Bludsk\u00FD, Ota" . . "Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI."@en . "Nachtigall, Petr" . "10381;10388" . . . "Nachtigallov\u00E1, Dana" . . "Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI."@en . . "1089-5639" . . . . "107" . "4"^^ . . . "RIV/61388955:_____/03:54030215" . "P(LN00A032), Z(AV0Z4040901)" . . "0"^^ . "\u0160ilhan, Martin" . . "4"^^ . "RIV/61388955:_____/03:54030215!RIV/2004/AV0/A54004/N" . "600280" . "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." . "0"^^ . "copper carbonyls; near spectroscopic accuracy"@en . .