Knowledge Bank

The zeolite $Na4Ca4$ A models are found via a fitting of vibrational frequency shift and a band splitting in IR spectra of $H2$ adsorbed on the same zeolite. The different models distinguish in the oxygen charges of the different crystallographic sites, charge of Cation. Two peak positions are found in accordance with experimental CO spectra. The peak position changes are discussed due to an effective molecular size variations for the models found. The respective comparison will be presented. Appications to CO molecule of a simplified method of the frequency shift calculation1 earily proposed for $H2$ molecule will be given. A discussion of an influence of the CO internuclear potential choice on the frequency shift estimation will be presented as it was given for $H2$ $molecule2$.