CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Modeling of structure and vibration spectra of oxygen-containing compounds. Spirits

Read  Modeling of structure and vibration spectra of oxygen-containing compounds. Spirits  // Caspian journal : management and high technologies. — 2009. — №2. — pp. 48-54.

The article describes the methods of accounting of anharmonic resonances in structural dynamic models of oxygenic compounds on the example of methanol and ethanol. 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: 1,4-cyclohexadiene,4H-pyran and dioxin,adiabatic potential,molecular modeling,ab initio methods,DFT,vibrational spectra,IR-spectra.,spirits