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Peng WT, Chai JD. Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes. Phys Chem Chem Phys. 2014;16(39):21564-9doi: 10.1039/c4cp02946a.
Peng, W. T., & Chai, J. D. (2014). Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes. Physical chemistry chemical physics : PCCP, 16(39), 21564-9. https://doi.org/10.1039/c4cp02946a
Peng, Wei-Tao, and Chai, Jeng-Da. "Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes." Physical chemistry chemical physics : PCCP vol. 16,39 (2014): 21564-9. doi: https://doi.org/10.1039/c4cp02946a
Peng WT, Chai JD. Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes. Phys Chem Chem Phys. 2014 Oct 21;16(39):21564-9. doi: 10.1039/c4cp02946a. Epub 2014 Sep 04. PMID: 25188860.
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Phys Chem Chem Phys. 2014 Oct 21;16(39):21564-9. doi: 10.1039/c4cp02946a. Epub 2014 Sep 04.

Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes.

Physical chemistry chemical physics : PCCP

Wei-Tao Peng, Jeng-Da Chai

Affiliations

  1. Department of Physics, National Taiwan University, Taipei 10617, Taiwan. [email protected].

PMID: 25188860 DOI: 10.1039/c4cp02946a

Abstract

We examine the performance of the asymptotically corrected model potential scheme on the two lowest singlet excitation energies of acenes with different numbers of linearly fused benzene rings (up to 5), employing both the real-time time-dependent density functional theory and the frequency-domain formulation of linear-response time-dependent density functional theory. The results are compared with the experimental data and those calculated using long-range corrected hybrid functionals and others. The long-range corrected hybrid scheme is shown to outperform the asymptotically corrected model potential scheme for charge-transfer-like excitations.

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