PRINCIPAL COMPONENT ANALYSIS OF THE METHYLENE-CHLORIDE POLAR TENSORS

Principal component analysis has been applied to polar tenser data cor responding to all the possible sign alternatives of the partial deriva tive ($) over right arrow p/partial derivative Q(i) of CH2Cl2 and CD2C l2. The isotopic invariance criterion and comparison of the above-ment ioned values with those calculated from 6-31G(d) and 6-31++G(3d,3p) ba sis set wavefunctions at the Moller-Plesset 2 level permit a selection of preferred polar tenser element values for these molecules. Mean di pole derivative and effective charge values obtained from these prefer red tenser element values are in excellent agreement with values estim ated using electronegativity model equations considering the simplicit y of the model and the errors in the measured intensities.