adiabatic potential

Modelling Calculations of Vibrational Spectra for Substituted Benzoic Acid

Authors: El’kin P. M., Umansky I. M., Dzhalmukhambetova E. A.

On the base of modeling calculations of geometric and electronic structure for substituted benzoic acid the parameters of adiabatic potential are investigated.

Angarmonic Shift of Lines in Modelling Calculations of Vibrational Spectra for Carbonic Acid Dimer with Hydrogen Bond

Authors: El’kin M. D., Babkov L. M.

Using by DFT/B3LYP methods scheme of value for angarmonic shift of vibrational lines in carbonic acid monomer and dimmer is described.

Interpretaion of Vibrational State for Trinitrophenol Isomers and Conformers

Authors: El’kin P. M., Umansky I. M., Dzhalmukhambetova E. A., Alykova O. M.

On the base of modeling calculations of geometric and electronic structure for trinitrophenol the interpretation of vibrational spectra are propoused.

The Influence of Monogaloidosubstitution on the Structure and Dynamics of Sixmember Cyclic Compounds

Authors: El’kin P. M., El’kin M. D., Pulin V. F., Babkov L. M.

The structure and vibrational states of monosubstituted cyclic compounds (monogaloidosubstituted of benzene, benzoquinone, gammapyrone and tiopiron) by density functional DFT / b3LYP 6-311G ** and 6-311+** are simulated. Vibrational states are interpreted.