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Type: Artigo de periódico
Title: Calculation of the proton and electron affinity of simple Ge-containing species using density functional theory
Author: Morgon, NH
Riveros, JM
Abstract: Basis sets developed using the generator coordinate method and a pseudopotential have been adapted to density functional theory to calculate the proton affinity of GeH4, GeH3-, GeF3-, CH3GeH2-, and Ge(OH)(3)(-) and the electron affinity of .GeH3 and .GeF3. The proton affinity of GeH4 is calculated to be 673.9 kJ mol(-1) at 298 K, while values for GeH3- (1505.0 kJ mol(-1)) and CH3GeH2- (1529.0 kJ mol(-1)) are in excellent agreement with experimental values. The electron affinity of .GeF3 is predicted to be in the range of 3.5-3.7 eV by calculations using different functionals and ab initio methods. The present calculations reveal that the B3P86 method can yield proton affinities comparable to those obtained with other high-quality methods but consistently overestimates electron affinities of simple Ge radicals.
Country: EUA
Editor: Amer Chemical Soc
Citation: Journal Of Physical Chemistry A. Amer Chemical Soc, v. 102, n. 50, n. 10399, n. 10403, 1998.
Rights: fechado
Identifier DOI: 10.1021/jp9828585
Date Issue: 1998
Appears in Collections:Unicamp - Artigos e Outros Documentos

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