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Cited by 323

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 access
de Souza, Bernardo, Farias, Giliandro, Neese, Frank, Izsák, Róbert·2019·Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.8b00841
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Abstract

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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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
DOI
10.1021/acs.jctc.8b00841
OpenAlex
W2913111618
Cited by
323
References
55
FWCI
11.11
Type
journal article
Language
en
Open access
hybrid

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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