Artículos de revistas
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
Registro en:
Química Nova. Sociedade Brasileira de Química, v. 33, n. 1, p. 195-202, 2010.
0100-4042
S0100-40422010000100033
10.1590/S0100-40422010000100033
Autor
Lima, José Carlos B. de
Morgon, Nelson H.
Institución
Resumen
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 considering the uncertainty in the experimental data. A comparison among the six theories using statistical analysis (average value, standard deviation and root-mean-square) showed a better performance of CBS-QB3 to obtain these properties. 195 202 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)