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V. POGORELOV, I. DOROSHENKO, O. EVGLEVS’KYY, and B. BALYAVICHUS
«Nanoscale Molecular Clusters in Liquid Alcohols»
985–994 (2008)

PACS numbers: 61.20.-p, 61.46.Bc, 62.25.Fg, 63.22.Kn, 78.30.-j, 78.40.-q, 81.07.Pr

The work is devoted to the determination of the structure peculiarities of methyl and ethyl alcohols. Quantum-chemical calculations of the nanoscale molecular clusters forming the structure of liquid alcohols are made. Their optimal spatial geometry, formation energy and electrical parameters are calculated. The dynamical stability of the structure of liquid alcohols within the investigated temperature range is revealed. The correlation analysis of methyl and ethyl alcohol is made. The time of vibrational relaxation is calculated. As found, the process of hydrogen bond dissociation can explain the broadening of the vibrational bands in the spectra of alcohols.