The DOI matches its Crossref record; 55 of the 55 references it cites were found in a registry or an index.
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics
Open accessAbstract
In this work, we present a general method for predicting phosphorescence rates and spectra for molecules using time-dependent density functional theory (TD-DFT) and a path integral approach for the dynamics that relies on the harmonic oscillator approximation for the nuclear movement. We first discuss the theory involved in including spin-orbit coupling (SOC) among singlet and triplet excited states and then how to compute the corrected transition dipole moments and phosphorescence rates. We investigate the dependence of these rates on some TD-DFT parameters, such as the nature of the functional, the number of roots, and the Tamm-Dancoff approximation. After that, we evaluate the effect of different SOC integral schemes and show that our best method is applicable to a large number of systems with different excited state characters.
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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Self-citationSystematic optimization of long-range corrected hybrid density functionals
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Self-citationElementary Theory of Angular Momentum
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Cited by
Salla, C. A. M., Farias, G., Rouzières, M., Dechambenoit, P., Durola, F., Bock, H., de Souza, B., & Bechtold, I. H. (2019) · Angewandte Chemie International Edition · doi:10.1002/anie.201901672 · Cited by 120
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Metadata
- Authors
- de Souza, B., Farias, G., Neese, F., & Izsák, R.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2019-02-05
- Volume
- 15
- Issue
- 3
- Pages
- 1896-1904
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2913111618
- Cited by
- 323
- References
- 55
- FWCI
- 11.11
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- de Souza, B., Farias, G., Neese, F., & Izsák, R. (2019). Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics. Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.8b00841
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