Physics

Vibronic spectra and structure of exited states of polyatomic molecules

G. N. Ten^a, T. G. Burova^a, V. I. Baranov<sup>b

a</sup> Saratov State University
^b Vernadsky Institute of Geochemistry and Analytical Chemistry of RAS

Abstract: The methods of determination of molecular model parameters in exited electronic states are considered. Structural-dynamic models polyatomic molecules are developed using a semi-empirical method of hybridized atomic orbitals. It is shown that the electronic-vibrational spectra make it possible to identify the tautomeric forms in different phases states, taking into account the intermolecular interaction.

Keywords: molecular modeling, electronic-vibrational spectra.

UDC: 539.194

Received: 07.07.2006

DOI: 10.18500/1817-3020-2006-6-1-2-41-59