Simulation of vibrational spectra of polydichlorophosphazene by molecular dynamics calculations A study of the relaxed and stretched polymer

摘要

The infrared and Raman spectra (Frequencies and intensities) of polydichloro-phosphazene are calculated with the help of molecular dynamics methods; the spectral patterns are analysed in relation to the bond conformations along the backbone. The application of a longitudinal stress to the polymeric chains and the corresponding spectral variations are simulated by the use of an expanded simulation box.