Within the framework of MDDP the calculations of IR spectra have been performed for the initial polyethylene terephthalate (PET) and its state with the cation which satisfactorily describing experimental data. The calculations were made using the MDDP (modified neglect of diatomic differential overlap), implemented in the program MOPAC 2012. A feature of the method is that the overlap integrals are replaced by the δ-function, single-site Coulomb and exchange integrals are calculated by atomic parameters Slater-Condon. In recent years the studies of the structure and physico-chemical properties of polyethylene terephthalate and composites made on it basis have got the intensive development. Comparison of calculations with experimental data gives their satisfactory agreement.
|Journal||IOP Conference Series: Materials Science and Engineering|
|Publication status||Published - 23 Feb 2016|
|Event||11th International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials 2015, RTEP 2015 - Tomsk, Russian Federation|
Duration: 31 Aug 2015 → 10 Sep 2015
ASJC Scopus subject areas
- Materials Science(all)