CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Mathematical models and computer technologies in molecular modelling

Read  Mathematical models and computer technologies in molecular modelling  // Caspian journal : management and high technologies. — 2010. — №3. — pp. 46-51.

The article discusses the anharmonic vibrational model of a polyatomic molecule, the technique, which allows interpretation of vibrational states in the presence of intra- and intermolecular interactions.

Key words: molecular modeling,structural-dynamic model,the adiabatic potential,the vibrational spectra,force constants,the natural vibrational coordinates,Cartesian coordinates.