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Type: Artigo de periódico
Title: Theoretical calculation of proton affinities using basis set functions defined by the generator coordinate method
Author: Morgon, NH
Abstract: Ab initio calculations have been performed to determine the molecular structure and proton affinity of a set of molecules. The basis sets were developed for pseudopotentials using the GCM procedure, This technique is potentially useful for large molecules for which similar procedures (such as the G2 method and variations) were not feasible. This method achieves performance similar to the G2 method at a lower computational cost, The mean absolute deviation and the mean deviation of the results from experimental are 3.5 and 1.7 kJ mol(-1), respectively, compared with 4.6 and 2.2 kJ mol(-1) for the G2 method.
Country: EUA
Editor: Amer Chemical Soc
Rights: fechado
Identifier DOI: 10.1021/jp973281e
Date Issue: 1998
Appears in Collections:Unicamp - Artigos e Outros Documentos

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