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Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin
Abstract
Three high-level correlated ab initio studies have recently been performed on the electronic absorption spectrum of free base porphin (FBP), but significant differences between the various assignments of the low-lying bands remain. In view of the importance of FBP as the basic building block of the porphyrins, further reliable results are evidently required and are provided here, using time-dependent density functional theory (TDDFT). Our results strongly support the recent CASPT2 interpretation which is consistent with the traditional interpretation, stating that the intense B band (or Soret band) is due to the two close-lying excitations 2 1B2u and 2 1B3u. As in the CASPT2 paper, we attribute all low-lying bands to pairs of B2u1–B3u1 excitations. The interpretation of the combined B–N band system is discussed in some detail. The effects of basis set, geometry, and choice of exchange-correlation potential are considered as well.
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Cites
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Cited by
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Self-citationEfficient Light Harvesting by Using Green Zn-Porphyrin-Sensitized Nanocrystalline TiO2 Films
Wang, Q., Campbell, W. M., Bonfantani, E. E., Jolley, K. W., Officer, D. L., Walsh, P. J., Gordon, K., Humphry-Baker, R., Nazeeruddin, M. K., & Grätzel, M. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp052877w · Cited by 438
New perspectives in multireference perturbation theory: the n-electron valence state approach
Angeli, C., Pastore, M., & Cimiraglia, R. (2007) · Theoretical Chemistry Accounts · doi:10.1007/s00214-006-0207-0 · Cited by 281
Metadata
- Authors
- van Gisbergen, S. J. A., Rosa, A., Ricciardi, G., & Baerends, E. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1999-08-08
- Volume
- 111
- Issue
- 6
- Pages
- 2499-2506
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2088252552
- Cited by
- 169
- References
- 1
- FWCI
- 11.15
- Type
- journal article
- Language
- en
- Open access
- closed
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- van Gisbergen, S. J. A., Rosa, A., Ricciardi, G., & Baerends, E. J. (1999). Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin. The Journal of Chemical Physics. https://doi.org/10.1063/1.479617
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