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|Type:||Artigo de periódico|
|Title:||PRINCIPAL COMPONENT ANALYSIS OF THE POLAR TENSORS OF CH2F2 AND CD2F2|
|Abstract:||Polar tensors calculated from the fundamental vibrational intensities of CH2F2 and CD2F2 for all possible sign combinations of the dipole moment derivatives with respect to normal coordinates have been subjected to a principal component analysis. Comparison of the principal component scores for these sign combinations with those for tensors calculated using molecular orbital wave functions indicate that the B1 symmetry dipole moment derivatives have identical signs. The CH antisymmetric stretching distortion induces a dipole moment with its negative pole in the direction of the stretched hydrogen atom. The sign combination selected as the correct one in this study leads to polar tensor invariant values in excellent agreement with those predicted by a recently proposed electronegativity model.|
|Editor:||Amer Chemical Soc|
|Appears in Collections:||Artigos e Materiais de Revistas Científicas - Unicamp|
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