колебательные состояния

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.