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Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model
Abstract
In this paper we present the theory and implementation of analytic derivatives of time-dependent density functional theory (TDDFT) excited states energies, both in vacuo and including solvent effects by means of the polarizable continuum model. The method is applied to two case studies: p-nitroaniline and 4-(dimethyl)aminobenzonitrile. For both molecules PCM-TDDFT is shown to be successful in supporting the analysis of experimental data with useful insights for a better understanding of photophysical and photochemical pathways in solution.
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Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Grabowski, Z. R., Rotkiewicz, K., & Rettig, W. (2003) · Chemical Reviews · doi:10.1021/cr940745l · Cited by 3,714
Cited by
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Dye-sensitized solar cells strike back
Muñoz-García, A. B., Benesperi, I., Boschloo, G., Concepcion, J. J., Delcamp, J. H., Gibson, E. A., Meyer, G. J., Pavone, M., Pettersson, H., Hagfeldt, A., et al. (2021) · Chemical Society Reviews · doi:10.1039/d0cs01336f · Cited by 544
Improta, R., Santoro, F., & Blancafort, L. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00444 · Cited by 499
Baiardi, A., Bloino, J., & Barone, V. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400450k · Cited by 423
Self-citationDye chemistry with time-dependent density functional theory
Laurent, A. D., Adamo, C., & Jacquemin, D. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c3cp55336a · Cited by 398
Metadata
- Authors
- Scalmani, G., Frisch, M. J., Mennucci, B., Tomasi, J., Cammi, R., & Barone, V.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-03-03
- Volume
- 124
- Issue
- 9
- Pages
- 94107-94107
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2058574018
- Cited by
- 1,414
- References
- 3
- FWCI
- 18.90
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model. https://app.cochat.ai/papers/10.1063/1.2173258
- The paper
- Scalmani, G., Frisch, M. J., Mennucci, B., Tomasi, J., Cammi, R., & Barone, V. (2006). Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model. The Journal of Chemical Physics. https://doi.org/10.1063/1.2173258
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