The DOI matches its Crossref record; 27 of the 27 references it cites were found in a registry or an index.
Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange
Open accessAbstract
We apply our theoretical formalism for singlet exciton fission, introduced in the previous paper [T. C. Berkelbach, M. S. Hybertsen, and D. R. Reichman, J. Chem. Phys. 138, 114102 (2013)]10.1063/1.4794425 to molecular dimers of pentacene, a widely studied material that exhibits singlet fission in the crystal phase. We address a longstanding theoretical issue, namely whether singlet fission proceeds via two sequential electron transfer steps mediated by charge-transfer states or via a direct two-electron transfer process. We find evidence for a superexchange mediated mechanism, whereby the fission process proceeds through virtual charge-transfer states which may be very high in energy. In particular, this mechanism predicts efficient singlet fission on the sub-picosecond timescale, in reasonable agreement with experiment. We investigate the role played by molecular vibrations in mediating relaxation and decoherence, finding that different physically reasonable forms for the bath relaxation function give similar results. We also examine the competing direct coupling mechanism and find it to yield fission rates slower in comparison with the superexchange mechanism for the dimer. We discuss implications for crystalline pentacene, including the limitations of the dimer model.
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General atomic and molecular electronic structure system
Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., et al. (1993) · Journal of Computational Chemistry · doi:10.1002/jcc.540141112 · Cited by 20,204
Grätzel, M. (2003) · Journal of Photochemistry and Photobiology C: Photochemistry Reviews · doi:10.1016/s1389-5567(03)00026-1 · Cited by 4,405
Smith, M. B., & Michl, J. (2010) · Chemical Reviews · doi:10.1021/cr1002613 · Cited by 1,969
Observing the Multiexciton State in Singlet Fission and Ensuing Ultrafast Multielectron Transfer
Chan, W.-L., Ligges, M., Jailaubekov, A., Kaake, L., Miaja-Avila, L., & Zhu, X.-Y. (2011) · Science · doi:10.1126/science.1213986 · Cited by 528
Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets
Zimmerman, P. M., Bell, F., Casanova, D., & Head-Gordon, M. (2011) · Journal of the American Chemical Society · doi:10.1021/ja208431r · Cited by 455
Ishizaki, A., & Fleming, G. R. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3155214 · Cited by 430
Singlet Fission for Dye-Sensitized Solar Cells: Can a Suitable Sensitizer Be Found?
Paci, I., Johnson, J. C., Chen, X., Rana, G., Popović, D., David, D. E., Nozik, A. J., Ratner, M. A., & Michl, J. (2006) · Journal of the American Chemical Society · doi:10.1021/ja063980h · Cited by 422
Charge transfer transitions in solid tetracene and pentacene studied by electroabsorption
Sebastian, L., Weiser, G., & Bässler, H. (1981) · Chemical Physics · doi:10.1016/0301-0104(81)85055-0 · Cited by 387
The energy barrier in singlet fission can be overcome through coherent coupling and entropic gain
Chan, W.-L., Ligges, M., & Zhu, X.-Y. (2012) · Nature Chemistry · doi:10.1038/nchem.1436 · Cited by 339
The Quantum Coherent Mechanism for Singlet Fission: Experiment and Theory
Chan, W.-L., Berkelbach, T. C., Provorse, M. R., Monahan, N. R., Tritsch, J. R., Hybertsen, M. S., Reichman, D. R., Gao, J., & Zhu, X.-Y. (2013) · Accounts of Chemical Research · doi:10.1021/ar300286s · Cited by 320
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Cited by
The Structure and Dynamics of Molecular Excitons
Bardeen, C. J. (2014) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-040513-103654 · Cited by 264
Metadata
- Authors
- Berkelbach, T. C., Hybertsen, M. S., & Reichman, D. R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2013-03-15
- Volume
- 138
- Issue
- 11
- Pages
- 114103-114103
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2166775278
- Cited by
- 359
- References
- 27
- FWCI
- 16.74
- Type
- journal article
- Language
- en
- Open access
- green
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- Berkelbach, T. C., Hybertsen, M. S., & Reichman, D. R. (2013). Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange. The Journal of Chemical Physics. https://doi.org/10.1063/1.4794427
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