Modelo teórico quântico para o processo de adsorção física

Please use this identifier to cite or link to this item: http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/4295

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DC Field	Value	Language
dc.creator	Morgon Nelson Henrique	-
dc.creator	Soares Álvaro Guedes	-
dc.date	1998	-
dc.date.accessioned	2013-05-30T10:57:12Z	-
dc.date.available	2013-05-30T10:57:12Z	-
dc.date.issued	2013-05-30	-
dc.identifier	http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421998000300004	-
dc.identifier	http://www.doaj.org/doaj?func=openurl&genre=article&issn=01004042&date=1998&volume=21&issue=3&spage=259	-
dc.identifier.uri	http://koha.mediu.edu.my:8181/jspui/handle/123456789/4295	-
dc.description	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.	-
dc.publisher	Sociedade Brasileira de Química	-
dc.source	Química Nova	-
dc.subject	physical adsorption of He on Xe	-
dc.subject	Ab initio calculation	-
dc.subject	generator coordinate method	-
dc.title	Modelo teórico quântico para o processo de adsorção física	-
Appears in Collections:	Chemistry

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