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Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl

DOI: 10.1590/S0103-50532004000100009

Keywords: difluoroethylenes, dichloroethylenes, ab initio geometry, experimental geometry, pca.

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Abstract:

pc1 and pc2 score graphs show how calculated molecular geometries depend on characteristics of the molecular wave-functions of cis- and trans- difluoro- and dichloroethylene. pc1 and pc2 separate the results obtained with or without polarization functions and with or without the inclusion of electronic correlation. the quality of the experimental geometries are analyzed projecting them on the pc score graphs. using this procedure, takeo's geometry obtained from microwave transitions does not compares with any of the ab initio calculations for cis-c2h2cl2 , whereas sch?fer's geometry obtaines from gas electron diffraction spectroscopy is in good agreement with the mp2/cc-pvdz, mp2/cc-aug-pvdz and ccd/cc-pvdz calculations.

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