Structure-resonance calculation of the ionization potential of saturated hydrocarbons

Abstract

A structure-resonance algorithm is developed to calculate the ionization energy of molecules and structural aspects of the molecular ion. The structure functions are obtained using molecular mechanics optimization of molecular ions. A test calculation of the ionization potential of a set of saturated hydrocarbons is presented as an illustrative example of this computationally cheap and conceptually simple theoretical method, to study some aspects of the electronic structure of medium- to large-sized organic molecules. © 1991.