Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems

Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems

<abstract language="eng">The CBS-4M, CBS-QB3, G2, G2(MP2), G3 and G3(MP2) model chemistry methods have been used to calculate proton and electron affinities for a set of molecular and atomic systems. Agreement with the experimental value for these electronic properties is quite good...

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Bibliographic Details
Main Authors: José Carlos B. de Lima, Nelson H. Morgon
Format: Article
Language:English
Published: Sociedade Brasileira de Química 2010-01-01
Series:Química Nova
Subjects:
composite methods
CBS-QB3 method
proton and electron affinities
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000100033

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