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Type: Artigo de evento
Title: Determination Of Ab Initio Absolute Raman Excitation Profiles Using Linear Response Theory
Author: Vidal L.N.
Vazquez P.A.M.
Abstract: An ab initio study of the influence of electronic correlation on Raman excitation profiles of small polyatomic molecules was presented. The derivatives of the molecular polarizabilities were evaluated at the same frequency of the excitation light as employed experimentally using linear response theory. The results obtained using Sadlej's polarizability basis set were also presented. The importance of the static correlation effects for Raman intensities was also assessed. The overall results show that the CCSD and CASSCF methods can provide scattering activities with accuracies with 10%. It was concluded that the triple zeta basis set exhibited a better relation between the accuracy and the computational costs.
Rights: fechado
Identifier DOI: 10.1002/qua.20565
Date Issue: 2005
Appears in Collections:Unicamp - Artigos e Outros Documentos

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