Izvestiya of Saratov University.
ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)


адиабатический потенциал

The Influence of Monogaloidosubstitution on the Structure and Dynamics of Sixmember Cyclic Compounds

The structure and vibrational states of monosubstituted cyclic compounds (monogaloidosubstituted of benzene, benzoquinone, gammapyrone and tiopiron) by density functional DFT / b3LYP 6-311G ** and 6-311+** are simulated. Vibrational states are interpreted.

Interpretaion of Vibrational State for Trinitrophenol Isomers and Conformers

On the base of modeling calculations of geometric and electronic structure for trinitrophenol the interpretation of vibrational spectra are propoused.

Modelling Calculations of Vibrational Spectra for Substituted Benzoic Acid

On the base of modeling calculations of geometric and electronic structure for substituted benzoic acid the parameters of adiabatic potential are investigated.

The Display of Intermolecular Interaction in Uracil Dimmers

The model calculations of possible uracil dimmers vibration spectra by density functional method done. The intermolecular interaction mechanism have been by using ab initio quantum calculations of geometrical parameters and adiabatic potentials proposed.