Abstract:
Structural-dynamic models of dimmers of connections are offered on the basis of non-observational quantum calculations of geometrical and electronic structure of isomers of 2, 3, 4- and 2, 3, 6-triftor-benzoic acid. Comparison of experimental data on vibration spectrums with information of a computing experiment enables to affirm that the method of density functional allows to carry out reliable predict calculations of geometry and vibration states of halogenated benzoic acid in the condensed state.
Keywords:anharmonicity of vibration, dimmer, triftor-benzoic acid, adiabatic potential, intermolecular interection.