The polar tensors, effective charges, and infrared intensities of X2CY molecules

Abstract

The experimental polar tensors and effective charges for the X2CY molecules where X=F,Cl and Y=O,S have been calculated. The polar tensors, with the exception of ∂px/∂xy, and the effective charges of any one of these molecules can be calculated from these values for the other three molecules. The effective charges of carbon, oxygen, and sulfur are not transferable although those for fluorine and chlorine are transferable within the calculated experimental errors. The effective charge values appear to show trends which reflect the electronegativities of the atoms in the molecules. The sums of the gas phase infrared fundamental intensities of these molecules are shown to be interrelated.