Investigation of the molecular structure of ethyl and propyl alcohol in the ground electronic state

The structures of two representives of the series of aliphatic alcohols CnH2n+1OH-C2H5OH (ethanol) and C3H7OH (propanol) — were calculated by quantum chemical methods. These molecules display several distinct differences in their multiphoton dissociation in IR laser fields. The geometrical parameters and characteristics of the ground electronic states of these molecules were found. Ab initio methods were used to determine the dissociation energy with respect to stretching of the C-O bond in the “instantaneous” and “adiabatic” cases for detachment of the OH radical. An estimation of the ratio of the rates of dissociation in the high-pressure limit was carried out.