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

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	345-353
Nombre de pages	9
journal	Chemical Physics Letters
Volume	274
Etat de la publication	Publié - 8 août 1997

Autres fichiers et liens

Link to publication in Scopus

Analyses de distributions multipolaires de zéolithes et aluminophosphates calculées par méthode périodique Hartree-Fock
Leherte, L., Vercauteren, D. & Larin, A.
1/08/97 → 31/12/04
Projet: Recherche
Etude de l'adsorption de molécules diatomiques dans les réseaux zéolithiques de types A et Y
Leherte, L., Vercauteren, D. & Larin, A.
1/08/96 → 31/12/04
Projet: Recherche

Contient cette citation

@article{cfbea345778444628aee58f1fc74fa12,

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",

year = "1997",

month = aug,

day = "8",

language = "English",

volume = "274",

pages = "345--353",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

TY - JOUR

T1 - Theoretical estimation of the vibrational perturbation of the molecular properties of hydrogen adsorbed within a zeolite a framework

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.

UR - http://www.scopus.com/inward/record.url?scp=0031559445&partnerID=8YFLogxK

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

Résumé

Autres fichiers et liens

Empreinte digitale

Projets

Analyses de distributions multipolaires de zéolithes et aluminophosphates calculées par méthode périodique Hartree-Fock

Etude de l'adsorption de molécules diatomiques dans les réseaux zéolithiques de types A et Y

Contient cette citation