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Principal component analysis of dipole moment derivative signs of chloroform
Author(s) -
Suto Elisabete,
Ferreira M. M. C.,
Bruns Roy E.
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540120715
Subject(s) - sign (mathematics) , tensor (intrinsic definition) , principal component analysis , dipole , principal axis theorem , cartesian tensor , polar , principal value , symmetric tensor , mathematics , polar coordinate system , moment (physics) , chemical polarity , tensor density , mathematical analysis , physics , chemistry , geometry , statistics , quantum mechanics , tensor field , exact solutions in general relativity
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 ∂ p /∂ Q j of CHCl 3 and CDCl 3 are represented graphically as principal component scores facilitating sign selection for the ∂ p /∂ Q j . The graphs are particularly useful in analyzing an apparent conflict in ∂ p /∂ Q j sign choices based on the isotopic invariance criterion and molecular orbital results for the A 1 symmetry species of these molecules. The numerical impacts of individual sign ambiguities for the ∂ p /∂ Q j on the polar tensor data are measured by the variances associated with the principal components. Assuming the ∂ p /∂ 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.