Internal conversion rate constant calculations considering Duschinsky, anharmonic and Herzberg

Internal conversion rate constant calculations considering Duschinsky, anharmonic and Herzberg–Teller effects

Published:2023 Issue:8 Volume:25 Page:6406-6415
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Valiev R. R.¹²³^ORCID,Merzlikin B. S.⁴,Nasibullin R. T.³,Kurtzevitch A.³^ORCID,Cherepanov V. N.³,Ramazanov R. R.¹,Sundholm D.¹^ORCID,Kurtén T.¹

Affiliation:

1. University of Helsinki, Department of Chemistry, P.O. Box 55 (A.I. Virtanens plats 1), FIN-00014 University of Helsinki, Finland

2. Kazan Federal University, Republic of Tatarstan, Russia

3. Tomsk State University, 36 Lenin Avenue, Tomsk 634050, Russia

4. Laboratory of Applied Mathematics and Theoretical Physics, TUSUR, Lenin ave. 40, 634050 Tomsk, Russia

Abstract

A novel method for calculating rate constants for internal conversion (kIC) that simultaneously accounts for Duschinsky, anharmonic and Herzberg–Teller effects has been developed and implemented.

Funder

Suomen Akatemia

Kazan Federal University

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05275J

Reference52 articles.

1. Principles of phosphorescent organic light emitting devices

2. Theory and Calculation of the Phosphorescence Phenomenon

3. Organic Light‐Emitting Diodes: Pushing Toward the Limits and Beyond

4. Recent progress in hot exciton materials for organic light-emitting diodes

5. Stable pure-blue hyperfluorescence organic light-emitting diodes with high-efficiency and narrow emission

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