Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/82566
Type: Artigo de periódico
Title: Modelo teórico quântico para o processo de adsorção física
Title Alternative: Quantium theoretical model for the physical adsorption of He by solid Xe
Author: Morgon, Nelson Henrique
Soares, Álvaro Guedes
Abstract: This article introduces a simplified model for the theoretical study of the physical adsorption process of gaseous He on the planes (100) and (111) of the solid Xe matrix, whose crystalline structure is face centered cubic (fcc). The Ab initio calculations were carried out at the MP2 level of theory employing basis sets obtained through the Generator Coordinate Method, where the core electrons were represented by a pseudopotential. The calculated adsorption energies for the (100) and (111) faces are 5,39 and 4,18 kJ/mol, respectively. This simplified model is expected to be suitable for treating complex systems of applied interest.
Subject: physical adsorption of He on Xe
Ab initio calculation
generator coordinate method
Editor: Sociedade Brasileira de Química
Rights: aberto
Identifier DOI: 10.1590/S0100-40421998000300004
Address: http://dx.doi.org/10.1590/S0100-40421998000300004
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421998000300004
Date Issue: 1-Jun-1998
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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