Abstract
The density of vibrational states, infrared and Raman spectra of methane, ethane, propane, ethene and ethyne adsorbed in silicalite are calculated by molecular dynamics techniques assuming flexible molecules in a rigid zeolite framework. Small frequency shifts, intensity variations and band broadening are observed by comparison with the spectra of the free molecules calculated with the same technique. The low-frequency spectra can be interpreted in terms of rigid entities floating in the zeolite channels.
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