Interações entre glicina e elétrons de baixa energia: formação de íons metaestáveis e afinidade eletrônica / Interactions between glycine and low energy electrons: formation of metastable ions and electron affinity

AUTOR(ES)
FONTE

IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia

DATA DE PUBLICAÇÃO

09/12/2010

RESUMO

In this work we have performed calculations of elastic differential and integral cross-sections for electron-glycine scattering , and performed calculations of electron affinities of gly-(H2O)n clusters. The scattering calculations were done using the Schwinger multichanel method with pseudopotentials (SMCPP) in the static-exchange (SE) and in the static-exchange plus polarization (SEP) approximations. To study the electron affinities of gly-(H2O)n clusters, we employed Density Functional Theory (DFT) as implemented in Gaussian 03 with four different hybrid functional (B3LYP, BHLYP, B3P86 and PBE1PBE). The adiabatic electron affinities (AEA) were obtained with the diffuse basis sets (6-311++) proposed by Shaefer et al.. These results were compared with vertical electron affinities (VEA) calculated with compact basis sets (B3LYP=6-31G*), as proposed by Burrow et al..

ASSUNTO(S)

espalhamento de elétons engenharia de materiais e metalurgica metodo multicanal de schwinger (smc) excitação vibracional captura dissociativa ressonância glicina scattering elétons schwinger multichannel method (smc) vibrational excitation dissociative capture resonance glycine

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