CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Modeling of vibrational state of v- and vx-gases

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Modeling of vibrational state of v- and vx-gases  // Caspian journal : management and high technologies. — 2009. — №2. — pp. 67-74.

Interpretation of fundamental vibrations of different V- and Vx-gas conformers on the basis of quantum ab initio calculations is proposed. Calculations of spectra are taken in anharmonic approximation of the molecular vibrations theory. Preference is given to quantum ab initio method DFT/B3LYP with bases of 6-31G *(**) to 6-311G *(**).

Key words: methylmercaptan,ethylmercaptan,adiabatic potential,molecular modeling,ab initio methods,DFT,vibrational spectra,IR-spectra.