Theoretical estimation of the vibrational perturbation of the molecular properties of hydrogen adsorbed within a zeolite A framework

An iterative numerical procedure is proposed to evaluate the variation of the dependence versus the internuclear distance of several molecular properties (polarizabilities, multipole moments) of hydrogen adsorbed within zeolite A. Dealing with a method which includes only the vibrational perturbation, it is shown that the dependence on internuclear distance of the properties of H2 does not change upon adsorption in NaA as compared to the gas.