Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/103737
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.
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Rights: fechado
Identifier DOI: 10.1002/qua.21028
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-33749161363&partnerID=40&md5=907fa4fc55c6e00ab0ff39219651abfb
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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