Polymer, Vol.39, No.21, 5011-5017, 1998
Ab initio Hartree-Fock Raman spectra of polyacrylonitrile
Because of the recent progress in near-infrared Fourier transform (n.i.r.-FT) Raman spectroscopy, it has become possible to circumvent the fluorescence problem which precludes recording Raman spectra of many important systems, such as some polymers widely used in industry. Being especially concerned with polyacrylonitrile (PAN), we have carried out preliminary ab initio SCF calculations in order to assess how the Raman intensities depend on the molecular structure of this material. The results reported are expected to be useful for future n.i.r. FTRaman studies of PAN in order to interpret the differences that should be observed between various samples.
Keywords:VIBRATIONAL CIRCULAR-DICHROISM;INFRARED INTENSITIES;MODEL OLIGOMERS;SPECTROSCOPY;ABINITIO;FREQUENCIES;ACETONITRILE;FIBERS