title: Poly(3-methylpyrrole): vibrational dynamics, phonon dispersion and heat capacity.
abstract: Normal modes of vibration and their dispersions in poly(3-methylpyrrole) (P3MPy) based on the Urey-Bradley force field are reported. It provides a detailed interpretation of previously reported I.R. spectra. Characteristic features of dispersion curves, such as regions of high density-of-states, repulsion, and character mixing of dispersive modes are discussed. Predictive values of heat capacity as a function of temperature are calculated from dispersion curves via density-of-states.
authors.affiliation: Department of Physics, Integral University, Lucknow 226 026, Uttar Pradesh, India.
authors.forename: Parvej
authors.initials: P
authors.lastname: Ali
authors.forename: Seema
authors.initials: S
authors.lastname: Srivastava
authors.forename: Saif-ul-Islam
authors.initials: SU
authors.lastname: Ansari
authors.forename: V D
authors.initials: VD
authors.lastname: Gupta
mesh_terms: D006358:Hot Temperature; D060739:Phonons; D011108:Polymers / Q000737:chemistry*; D011758:Pyrroles / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D011108:Polymers; D011758:Pyrroles