2023
DOI: 10.1021/acs.jctc.2c01288
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Calculation of Excited State Internal Conversion Rate Constant Using the One-Effective Mode Marcus-Jortner-Levich Theory

Abstract: In this article, the one-effective mode Marcus-Jortner-Levich (MJL) theory and the classical Marcus theory for electron transfer were applied to estimate the internal conversion rate constant, k IC , of organic molecules and a Rubased complex, all belonging to the Marcus inverted region. For this, the reorganization energy was calculated using the minimum energy conical intersection point to account for more vibrational levels, correcting the density of states. The results showed good agreement with experiment… Show more

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Cited by 11 publications
(5 citation statements)
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“…Recent efforts in this direction include the use of Morse potentials instead of harmonic oscillators . More approximated alternatives include the use of one-effective mode Marcus-Jortner-Levich models, which also use relevant quantities in the model computed at the minimal energy crossing points …”
Section: Resultsmentioning
confidence: 99%
“…Recent efforts in this direction include the use of Morse potentials instead of harmonic oscillators . More approximated alternatives include the use of one-effective mode Marcus-Jortner-Levich models, which also use relevant quantities in the model computed at the minimal energy crossing points …”
Section: Resultsmentioning
confidence: 99%
“…The rate of internal conversion ( k IC ) between S 1 and S 0 was also calculated using Fermi’s golden rule k IC = 2 π ρ FC | normalS 1 false| H ^ NAC false| normalS 0 | 2 where ⟨ S 1 |Ĥ NAC | S 0 ⟩ is the nonadiabatic coupling (NAC) matrix element , between two electronic wave functions, S 1 and S 0 , respectively, and NAC value (see Table S8) is computed at the S 1 -state geometry. The NAC calculations for all the molecules were performed with the B3LYP functional and the TZVP basis set as implemented in ORCA 5.0.3 software .…”
Section: Theoretical Methodology and Computational Detailsmentioning
confidence: 99%
“…65 More approximated alternatives include the use of one-effective mode Marcus-Jortner-Levich models, which also use relevant quantities in the model computed at the minimal energy crossing points. 68…”
Section: Additional Challenges For Accurate Fqysmentioning
confidence: 99%