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Modelo teórico quântico para o processo de adsorção física

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Author(s): Morgon Nelson Henrique | Soares Álvaro Guedes

Journal: Química Nova
ISSN 0100-4042

Volume: 21;
Issue: 3;
Start page: 259;
Date: 1998;
Original page

Keywords: physical adsorption of He on Xe | Ab initio calculation | generator coordinate method

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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