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Type: Artigo de periódico
Title: Principal Component Analysis Of The Methylene Chloride Polar Tensors
Author: Martins Fo H.P.
de Oliveira J.B.L.
Bruns R.
Abstract: Principal component analysis has been applied to polar tensor data corresponding to all the possible sign alternatives of the ∂p ∂Qi of CH2C12 and CD2C12. The isotopic invariance criterion and comparison of the above-mentioned values with those calculated from 6-31G(d) and 6-31++G(3d,3p) basis set wavefunctions at the Møller-Plesset 2 level permit a selection of preferred polar tensor element values for these molecules. Mean dipole derivative and effective charge values obtained from these preferred tensor element values are in excellent agreement with values estimated using electronegativity model equations considering the simplicity of the model and the errors in the measured intensities. © 1995.
Rights: fechado
Identifier DOI: 10.1016/0166-1280(94)03990-3
Date Issue: 1995
Appears in Collections:Unicamp - Artigos e Outros Documentos

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