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

A.V. Larin, F. Jousse, Laurence Leherte, D.P. Vercauteren

Research output: Contribution to journalArticlepeer-review

Abstract

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 H does not change upon adsorption in NaA as compared to the gas. © 1997 Published by Elsevier Science B.V.
Original languageEnglish
Pages (from-to)345-353
Number of pages9
JournalChemical Physics Letters
Volume274
Publication statusPublished - 8 Aug 1997

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