Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations.
Lluís BlancafortAlexander A VoityukPublished in: Physical chemistry chemical physics : PCCP (2018)
The rate of photoinduced ET in molecular systems is controlled by electronic coupling of the locally excited and charge transfer states. We generalize the Bixon-Jortner-Verhoeven expression for electronic coupling to systems with a small energy gap and derive the transfer integral for charge separation in two model heterojunctions using the excitation energies and oscillator strengths computed with TD DFT. The estimated couplings are in good agreement with the reference values.
Keyphrases
- electron transfer
- density functional theory
- molecular dynamics
- poor prognosis
- molecular docking
- liquid chromatography
- binding protein
- room temperature
- energy transfer
- single molecule
- magnetic resonance
- diffusion weighted imaging
- long non coding rna
- mass spectrometry
- quantum dots
- monte carlo
- contrast enhanced
- ionic liquid