Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 1, Pages 147-156Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct500510k
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Funding
- FAU Erlangen-Nurnberg within the Emerging Field Initiative (EFI)
- Deutsche Forschungsgemeinschaft (DFG) through the Clusters of Excellence Engineering of Advanced Materials (EAM)
- U.S. Department of Energy, Office of Basic Energy Sciences
- U.S. Department of Advanced Scientific Computing Research through the SciDAC Program on Excited State Phenomena
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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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 Greenss 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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