Program-algorithmic support of tasks of theoretical identification of compounds based on nonempirical quantum calculations of their geometrical and electronic structure

It is necessary to describe the molecular dynamics in the system of natural vibrational coordinates in order to interpret the vibration spectrum of chemical compounds and the subsequent solution of the molecular fragments spectral identification. These are the changes in bond lengths and angles in the molecule, dihedral angles between the planes of the molecular fragments. The paper shows the possibilities and algorithmic support of the proposed application “Vibration-2010” intended for the interpretation of vibration spectra of complex molecular compounds based on ab initio quantum calculations of their geometry and the adiabatic potential parameters, identification of the spectral bands to identify basic molecular fragments.