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