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

структурно-динамические модели

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.

Modeling of Structure and Vibration Spectra for Oxygen Substituted Compounds. 1. Spirits

The article describes the methods of accounting of anharmonic resonancies in structural dynamic models oxygen substituted compounds on the example of methanole.