Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/100476
Type: Artigo de periódico
Title: Quantum Theoretical Model For The Physical Adsorption Of He By Solid Xe [modelo Teórico Quântico Para O Processo De Adsorção Física]
Author: Morgon N.H.
Soares A.G.
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.
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Rights: aberto
Identifier DOI: 
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-0347691669&partnerID=40&md5=45263adc4c1b8ad3fc9695d20904c706
Date Issue: 1998
Appears in Collections:Unicamp - Artigos e Outros Documentos

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