MOLECULAR POLARON STATES IN POLYACENE CRYSTALS - FORMATION AND TRANSFER PROCESSES

A combined application of the methods of quantum chemical calculations , extended Marcus electron transfer theory and generalized polaron the ory approaches have been used for the description of molecular polaron formation and transfer processes in polyacene crystals. Energies of i nternal reorganization of molecular ion and formation of molecular pol aron (MP) have been calculated and refined calculations of the transfe r (hopping) integral J(mn) values performed for anthracene crystal. Al l possible types of charge carrier interaction with the crystalline en vironment, causing polaron formation, have been analyzed in terms of a Hamiltonian model description. The conditions of molecular polaron fo rmation and activationless transfer, dominant in polyacene crystals, a re formulated. Comparative analyses of charge carrier (polaron) transf er theories are carried out and the validity limits and relevance of t he Marcus transfer theory in comparison with more rigorous polaron the ories are discussed. The results of theoretical approaches are compare d with earlier phenomenological description of MP formation and transp ort in OMC based on computer simulation and reported experimental data .