Configuration interaction between covalent and ionic states in the quantaland semiclassical limits with application to coherent and hopping charge migration

Charge transport in molecular and extended systems is discussed with specia l reference to the mixing of covalent and ionic states and the evolution of this mixing with time. The formalism allows the electron to acquire an ext ra phase when it moves from one site to the next so that a hopping limit ca n be reached where the electron transfers with a random phase. The equation s of motion are solved for both quantum mechanical and classical dynamics. An appendix discusses a classical representation of orbital occupancies in a manner consistent with the Pauli exclusion principle.