vibrational spectrum

The quantum lattice gas model is used for investigation of low-frequency dynamics of the one-dimensional lattice (an analogue of the H-bonded atomic chain) with the two minima local anharmonic potential.  Short-range correlations and particle hopping within potential wells as well as between of them are taken into account. The dynamical dipole susceptibility that determines the dielectric response of the system, is calculated using the exact diagonalization procedure on clasters and the Green's function formalism.

Using ab initio methods of quantum chemistry, structure and spectral properties of the molecular complexes which were formed by monomer of pentaplast chain and N-phenylbenzamide, that recreate features of intermolecular interaction in the penton-terlon system were researched. Offered theoretical models reflect proper spectral and energetic characteristics of investigated system