Experimental and theoretical determination of vibrational frequency shifts of diatomic molecules adsorbed in NaA zeolite

Abstract

This paper presents the spectra of induced band of homopolar diatomic molecules H₂, D₂, N₂, O₂ adsorbed in NaA zeolite, and the calculation of the interaction energy and of the shift of the vibrational frequency due to this interaction. The calculation requires the knowledge of molecular quantities and their derivatives with respect to the bond length, such as polarizability and quadrupolar moment. The data given in the literature are analysed by comparison between experimental and theoretical results of the frequency shift.