структурно-динамические модели

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

Authors: El’kin P. M., Shalnova T. A., Grechuhina O. N.

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

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

Authors: El’kin M. D., Erman E. A., Nuralieva D. M.

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.

Structural-dinamics Models and Spectral Identification of Monohydroxysubstituted Flavone

Authors: El’kin P. M., Shagautdinova I. T., Pulin V. F.

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.