Abstract
In the present communication we report normal modes and their dispersion in polydimethylsilane (PDMS) [–Si(CH 3) 2–] n using Urey–Bradley force field, which in addition to valence force field accounts for the non-bonded interactions in the gem and cis configurations and tension terms. The partially deuterated PDMS (PDMS-d 3), i.e., (SiCH 3CD 3) n and fully deuterated PDMS (PDMS-d 6), i.e., (SiCD 3CD 3) n are also studied to check the assignments and validity of the force field. Dispersion curves show two interesting features: (1) a divergence of dispersion curves following repulsion of species belonging to the same symmetry; (2) crossing between the two modes. In addition, heat capacity as a function of temperature via density-of-states is evaluated and some of the modes left unassigned by the earlier workers have been assigned.
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