title: Vibrational spectral assignments of paraldehyde by ab initio and density functional methods.
abstract: The FTIR and Laser-Raman spectra of paraldehyde have been recorded in the regions 4000-400 cm(-1) and 3500-250 cm(-1) respectively. Molecular electronic energy, geometrical structure, harmonic vibrational spectra, infrared intensities and Raman scattering activities have been computed at the HF/6-31G(d,p) and B3LYP/6-31G(d,p) levels of theory. The results were compared with experimental values with the help of scaling procedures. The observed wave numbers in FTIR and Laser-Raman spectra were analyzed and assigned to different normal modes of the molecule. Most of the modes have wave numbers in the expected range and are in good agreement with computed values.
authors.affiliation: SpectroPhysics Research Laboratory, Pachaiyappa's college, Chennai 600030, India.
authors.forename: Sethu
authors.initials: S
authors.lastname: Gunasekaran
authors.forename: Ramadoss
authors.initials: R
authors.lastname: Arunbalaji
authors.forename: Subramanian
authors.initials: S
authors.lastname: Kumaresan
authors.forename: Srinivasan
authors.initials: S
authors.lastname: Seshadri
authors.forename: Sambantham
authors.initials: S
authors.lastname: Muthu
mesh_terms: D007834:Lasers; D008432:Mathematical Computing; D008958:Models, Molecular; D010242:Paraldehyde / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D010242:Paraldehyde