Please use this identifier to cite or link to this item:
|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|
|Appears in Collections:||Artigos e Materiais de Revistas Científicas - Unicamp|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.