CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Modeling of structure and vibration spectra of sulfur substituted compounds. 2. Dimethylsulphide and ethylenesulphide

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Modeling of structure and vibration spectra of sulfur substituted compounds. 2. Dimethylsulphide and ethylenesulphide  // Caspian journal : management and high technologies. — 2010. — №2. — pp. 66-70.

The article describes the methods of accounting of anharmonic resonancies in structural dynamic models sulfur substituted compounds on the example of methylmercaptan and ethylmercaptan. Calculations of spectra are taken in anharmonic approximation of the molecular vibrations theory by ab initio method DFT/B3LYP with bases from 6-31G (d) to 6-311G++ (d,p).

Key words: dimethylsulphide,ethylenesulphide.