In order to calculate the vibrational frequency shift of N2 in NaA and compare it with the experimental value we have developed an atom–ion potential model; it gives good results for the adsorption energy and frequency shift.
E. C. de Lara, J. Chem. Soc., Faraday Trans. 2, 1981, 77, 355 DOI: 10.1039/F29817700355
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