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


intermolecular interection

Structural-dinamics Models and Spectral Identification of Monohydroxysubstituted Flavone

On based of the calculations for parameters of adiabatic potential by method DFT/b3LYP are proposed the structural-dinamics models for monohydroxyflavones. The indications of spectral identification are revealed.

Rotational Isomeric and Vibrational Spectra of Monomers and Dimers for Acrylic Acid

In frame of method DFT/b3LYP modelling calculation of geometrical structure and vibrational spectra for monomers and dimmers of trans- and cis- isomers of acrylic acid are carried out. The influence of anharmonic resonance effects and intermolecular interection on state and intensities of bands in IR and Raman spectra are researched.

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.