Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/70301
Type: Artigo de periódico
Title: PRINCIPAL COMPONENT ANALYSIS OF DIPOLE-MOMENT DERIVATIVE SIGNS OF CHLOROFORM
Author: SUTO, E
FERREIRA, MMC
BRUNS, RE
Abstract: The use of principal components as a basis for a graphical procedure to analyze polar tensor data is proposed. Molecular orbital and experimental polar tensor data for all possible sign combinations of the partial derivative p/partial derivative Q(j) of CHCl3 and CDCl3 are represented graphically as principal component scores facilitating sign selection for the partial derivative p/partial derivative Q(j). The graphs are particularly useful in analyzing an apparent conflict in partial derivative p/partial derivative Q(j) sign choices based on the isotopic invariance criterion and molecular orbital results for the A1 symmetry species of these molecules. The numerical impacts of individual sign ambiguities for the partial derivative p/partial derivative Q(j) on the polar tensor data are measured by the variances associated with the principal components. Assuming the partial derivative p/partial derivative Q(j) sign sets with indeterminate signs provide replicated results for the polar tensor elements, their errors are estimated and compared with errors obtained previously by propagating intensity uncertainties through the polar tensor equations.
Editor: John Wiley & Sons Inc
Rights: fechado
Identifier DOI: 10.1002/jcc.540120715
Date Issue: 1991
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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