Calculations of normal modes of isotactic 1,4-trans-poly(1,3-pentadiene) and their dispersion within the first Brillouin zone (reduced zone scheme) are reported here. Calculated vibrational frequencies are compared with the reported IR spectroscopic data and a close agreement is found between the two. Characteristic features of dispersion curves, like bunching and repulsion, are observed and discussed. Frequency distribution function derived from dispersion curves is used to calculate the heat capacity in the temperature range 50–450 K.
Посилання на статтю:
Dispersion of normal modes in 1,4-trans-poly(1,3-pentadiene) / Navnit K. Misra, Deepti Kapoor, Poonam Tandon, V.D. Gupta // Polymer. – 1999. – N 40. – P. 6395–6404.