Quantum study of the adsorption of small molecules on ice: The infrared frequency of the surface hydroxyl group and the vibrational stark effect

Abstract

The adsorption of small molecules on ice was numerically analyzed using periodic Hartree-Fock quantum calculations. Variables responsible for the infrared frequency shift of the surface hydroxyl group were analyzed and the correlation of the frequency shifts to the variation with adsorption of the local electric field was reported. The dangling hydroxyl frequency was described using vibrational stark effect.