Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/106716
Type: Artigo de evento
Title: Application Of Ccsd(t)/(ecp + Gcm) For Studying Gas-phase Electron And Proton Affinities
Author: Morgon N.H.
Abstract: The aim of this work is to analyze high level [CCSD(T)/ECP + GCM] calculations employed to determine the electron and proton affinities (EA and PA) of a set of molecules. The basis sets were developed for pseudopotential using the GCM procedure. This technique is potentially useful for large molecules containing heavy atoms. It can be classified as a quantum chemistry composite method, and achieves similar performance to the Gaussian theory (G2, G3, and G4) and CBS methods at a lower computational cost. The root mean square deviations (δrnsd) of EA and PA, in comparison to the experimental results, obtained were 0.15 eV and 4.14 kJ mol-1, respectively. © 2008 Wiley Periodicals, Inc.
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Rights: fechado
Identifier DOI: 10.1002/qua.21632
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-52449113493&partnerID=40&md5=817c22a7e77ad4224d6f54e6b79d3645
Date Issue: 2008
Appears in Collections:Unicamp - Artigos e Outros Documentos

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