Abstract
A simple potential representing the aluminosilicate framework with a simplified general valence force field and the cation-framework and cation-cation interactions with the help of changes, polarizabilities, and diamagnetic susceptibilities is used in a molecular dynamics study of the infrared and Raman spectra of cation-exchanged zeolite A with Si/Al ratio of 1. The results are compared to experimental Raman spectra of a series of dehydrated samples. The influence of the cations is evident up to 500 cm −1. Couplings of cation and framework motions are observed, as well as couplings of cations in different sites.
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