Electrostatic and Relaxation Effects in Ionization of Intermolecular Complexes

Abstract

The shifts in experimental ionization energy (IE) resulting from complexation between the (CH3hO and HF molecules are analysed theoretically with small basis set molecular orbital calculations. Initial state effects are separated according to the Morokuma decomposition procedure which distinguishes electrostatic, polarization and charge transfer contributions. The electrostatic effect, arising from the HF molecule, changes the potential energy of the no electrons on (CH3hO.