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Low-lying electronic excited states of pentacene oligomers: a comparative electronic structure study in the context of singlet fission.
J Chem Theory Comput ; 11(1): 147-56, 2015 Jan 13.
Artigo em Inglês | MEDLINE | ID: mdl-26574213
ABSTRACT
The lowest-lying electronic excited states of pentacene and its oligomers are investigated using accurate multireference wave function methods (CASPT2/CASSCF) and the many-body Greens's function approach (GW/BSE). The results obtained for dimers and trimers of different geometry reveal a complex electronic structure, which includes locally excited, charge transfer, and multiexciton states. For singlets of single-excitation character, both approaches yield excitation energies that are in good overall quantitative agreement. While the multiexciton states are located relatively high in energy in all systems investigated, charge transfer states exist in close proximity to the lowest-lying absorbing states. The implications of the results for the mechanisms of singlet fission in pentacene are discussed.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Chem Theory Comput Ano de publicação: 2015 Tipo de documento: Artigo País de afiliação: Alemanha