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Prediction of Two-Photon Absorption Properties for Organic Chromophores Using Time-Dependent Density-Functional Theory
Abstract
In this benchmark study, time-dependent density-functional theory (TDDFT) is applied to calculate one- and two-photon absorption spectra (related to linear and third-order optical responses, respectively) in a series of large donor−acceptor substituted conjugated molecules. Calculated excitation energies corresponding to one- and two-photon-absorption maxima are found to be in excellent agreement with experiment. The evaluated two-photon-absorption cross sections agree with experimental data as well. We conclude that the TDDFT approach is a numerically efficient method for quantitative calculations of resonant nonlinear polarizabilities in large organic chromophores.
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Cites
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
Cited by
Laurent, A. D., & Jacquemin, D. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24438 · Cited by 1,382
Thioindigo Dyes: Highly Accurate Visible Spectra with TD-DFT
Jacquemin, D., Preat, J., Wathelet, V., Fontaine, M., & Perpète, E. A. (2006) · Journal of the American Chemical Society · doi:10.1021/ja056676h · Cited by 260
Metadata
- Authors
- Masunov, A., & Tretiak, S.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-12-18
- Volume
- 108
- Issue
- 3
- Pages
- 899-907
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2148952537
- Cited by
- 179
- References
- 1
- FWCI
- 8.36
- Type
- journal article
- Language
- en
- Open access
- closed
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- Masunov, A., & Tretiak, S. (2004). Prediction of Two-Photon Absorption Properties for Organic Chromophores Using Time-Dependent Density-Functional Theory. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp036513k
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