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

Title:	Modelo teórico quântico para o processo de adsorção física
Keywords:	physical adsorption of He on Xe Ab initio calculation generator coordinate method
Issue Date:	30-May-2013
Publisher:	Sociedade Brasileira de Química
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.
URI:	http://koha.mediu.edu.my:8181/jspui/handle/123456789/4295
Other Identifiers:	http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421998000300004 http://www.doaj.org/doaj?func=openurl&genre=article&issn=01004042&date=1998&volume=21&issue=3&spage=259
Appears in Collections:	Chemistry

Files in This Item:

There are no files associated with this item.

DSpace JSPUI