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

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

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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 language	English
Pages (from-to)	345-353
Number of pages	9
Journal	Chemical Physics Letters
Volume	274
Publication status	Published - 8 Aug 1997

Cite this

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title = "Theoretical estimation of the vibrational perturbation of the molecular properties of hydrogen adsorbed within a zeolite a framework",

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. {\textcopyright} 1997 Published by Elsevier Science B.V.",

author = "A.V. Larin and F. Jousse and Laurence Leherte and D.P. Vercauteren",

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AU - Larin, A.V.

AU - Jousse, F.

AU - Leherte, Laurence

AU - Vercauteren, D.P.

PY - 1997/8/8

Y1 - 1997/8/8

N2 - 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.

AB - 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.

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M3 - Article

SN - 0009-2614

VL - 274

SP - 345

EP - 353

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

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

Abstract

Other files and links

Fingerprint

Distributed multipole analyses of zeolite and aluminophosphate frameworks calculated with a periodic Hartree-Fock Scheme

Study of the adsorption of diatomic molecules within zeolite A and Y type frameworks

Cite this

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

Abstract

Other files and links

Fingerprint

Projects

Distributed multipole analyses of zeolite and aluminophosphate frameworks calculated with a periodic Hartree-Fock Scheme

Study of the adsorption of diatomic molecules within zeolite A and Y type frameworks

Cite this