Nanoscale molecular clusters and vibrational relaxation in simple alcohols

Abstract

Our work is devoted to the determination of the structure peculiarities of such partially ordered substances as liquid monohydric alcohols. Quantum-chemical calculations of the nanoclusters forming the structure of liquid methanol and ethanol were made. Their optimal space geometry, forming energy and electrical parameters were calculated. The dynamical stability of the structure of liquid monohydric alcohols in the investigated temperature region was registered. The correlation analysis of the Raman spectra of ethyl alcohol was made. The time of vibrational relaxation was calculated. The broadening of the vibrational bands in the spectra of alcohols (vibrational dephasing) can be explained by the process of hydrogen bond dissociation.