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Type: Artigo de evento
Title: Calculation Of Proton Affinity Using The Cr-ccsd[t]/ecp Method
Author: Morgon N.H.
Abstract: High-level calculations of proton and electron affinities (PA and EA) of CH2X and CH2CHCHX- (with X = F, Cl, Br, and I) systems were obtained. The methodology employed in the PA and EA calculations is based on CR-CCSD[T]/B1//MP2/B0 and CCSD(T)/B1//MP2/B0 levels, respectively. B0 is a (small) valence basis set developed by Stevens and colleagues (SBKJC), and Bl is a larger basis set, with extra diffuse and polarization functions (B0 + s, p, d, and / functions). This scheme has been tested on systems containing H, C, and X atoms, and is shown to give good results. The differences between calculated results of PA and EA and the experimental values are in the range of 0.2-4.5 kj · mol-1 and 0.01 to 0.10 eV, respectively. © 2006 Wiley Periodicals, Inc.
Rights: fechado
Identifier DOI: 10.1002/qua.21028
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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