Estimate of ionicity of zeolite NaA using the frequency shift values of physisorbed molecular hydrogen

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Abstract
An estimate of the ionicity of the zeolite NaA is given. It is based on the fitting of the frequency shift value of the fundamental vibrational transition in physisorbed molecular hydrogen. The interaction energy U is calculated by ion-molecule pairwise addition with the ions of the zeolite. Frequency shift values are calculated as a displacement of vibrational levels of the fundamental transition due to the interaction of hydrogen with the zeolite. The level positions are calculated by integration of the Schrödinger vibrational equation. The contributions to the total frequency shift value of a hindered rotation and of a centre of mass vibration are estimated. The influence of the zeolite parameters on the resulting ionicity is discussed.

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