PRINCIPAL COMPONENT ANALYSIS OF DIPOLE-MOMENT DERIVATIVE SIGNS OF CHLOROFORM

dc.creatorSUTO, E
dc.creatorFERREIRA, MMC
dc.creatorBRUNS, RE
dc.date1991
dc.dateSEP
dc.date2014-12-16T11:35:06Z
dc.date2015-11-26T16:28:19Z
dc.date2014-12-16T11:35:06Z
dc.date2015-11-26T16:28:19Z
dc.date.accessioned2018-03-28T23:09:18Z
dc.date.available2018-03-28T23:09:18Z
dc.identifierJournal Of Computational Chemistry. John Wiley & Sons Inc, v. 12, n. 7, n. 885, n. 890, 1991.
dc.identifier0192-8651
dc.identifierWOS:A1991GD15800014
dc.identifier10.1002/jcc.540120715
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/70301
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/70301
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/70301
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1269430
dc.descriptionThe 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.
dc.description12
dc.description7
dc.description885
dc.description890
dc.languageen
dc.publisherJohn Wiley & Sons Inc
dc.publisherNew York
dc.relationJournal Of Computational Chemistry
dc.relationJ. Comput. Chem.
dc.rightsfechado
dc.rightshttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dc.sourceWeb of Science
dc.subjectVibrational Intensities
dc.subjectInfrared Intensities
dc.subjectSubstituted Methanes
dc.titlePRINCIPAL COMPONENT ANALYSIS OF DIPOLE-MOMENT DERIVATIVE SIGNS OF CHLOROFORM
dc.typeArtículos de revistas


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