Theoretical studies of molecular ions. Vertical ionization potentials of hydrogen fluoride

Abstract

The 2Π and 2Σ+ vertical ionization energies of hydrogen fluoride are studied within the framework of an equations-of-motion approach, which permits the direct calculation of the ion-molecule energy differences. The contributions of charge redistribution and correlation energy change to the calculated ionization potentials are evaluated. The computational efficiency of the method is illustrated and comparisons are made with recent photoionization experimental results.