Electronic Structures of Asymmetric Diradical Systems

Abstract

In this chapter, we present analytical expressions for electronic energies and wavefunctions of the ground and excited states as well as for the excitation energies and transition properties of asymmetric two-site diradical models as the functions of diradical character using the valence configuration interaction method. Such asymmetric diradical systems are realized by symmetric diradical molecules under static electric fields and/or by diradical molecules with asymmetric structures, e.g., donor-acceptor substituted diradicals. Several nondimensional physical factors concerned with “asymmetricity ” are introduced in order to describe the electronic structures of these systems.