Yablochkova K. Influence of anharmonicity of normal vibrations on the deviation of chemical bond in molecules of symmetry С2, С2V, C3V.

Thesis submitted for the scientific degree of Candidate of Sciences in Physics and Mathematics in specialty 01.04.05. – Optics, laser Physics. – Kyiv National Taras Shevchenko University, Kyiv, 2007. Present thesis studies deviation of the chemical bond molecules of symmetry С2, С2V, and C3V. A reverse spectral problem was solved by means of 3N matrix method in the anharmonic approximation. The account of anharmonicity was taken into consideration of two steps. The direction of chemical bond was found to depend both on magnitude and direction of the displacement. These findings constitute a convenient representation of the physical causes of the interaction of vibrations in a molecule. Potential barriers (barriers to linearity) through which molecules can tunnel through when undergoing deformation vibrations were estimated. The findings show that doubling is significant (exceeding 10-3 cm-1) for the highly excited states of molecules and thus should be taken into account when interpreting ro-vibrational spectra of such objects.