COMPUTATION OF VIBRATIONAL STRETCHING SPECTRA OF CH2X2 AND CD2X2 MOLECULES USING THE INTERNAL COORDINATE MODEL

The internal coordinate model is applied to the calculation of the vibrational spectra of the molecules CH2X2 and CD2X2 where X = F, Cl, Br, I. Fundamental and overtone stretching excitations are computed for CH,CD, and CX regions, and comparison with experiment made. Problems arising in the calculation of overtone intensities are discussed in detail. © 1979.