VIBRATION SPECTRUM OF PENTAERYTHRITOL

Pentaerythritol, C(CH2OH)(4) is one of the simpler substitution produc ts of methane with all the hydrogen atoms replaced by (CH,OH) groups. A detailed and systematic method to obtain a potential model for penta erythritol based on the interactions between the atoms has been develo ped. The 34 parameter model obtained for the tetragonal pentaerythrito l crystal gives a surprisingly satisfactory explanation of the inter a nd intra-molecular vibrations. The Morse potentials are shown to be ad equate to represent the bonded and non-bonded interactions. All the 63 lines including the two missing lines in the experimental Raman and i nfrared spectra of pentaerythritol have been accounted and a complete vibrational assignment is carried out. The coupling between the OH and CH2 deformations and the influence of the hydrogen bonding and the la yer structure on the crystal behavior are demonstrated. (C) 1997 Elsev ier Science B.V.