ETD

Archivio digitale delle tesi discusse presso l'Università di Pisa

Tesi etd-11032016-173633


Tipo di tesi
Tesi di dottorato di ricerca
Autore
CUPELLINI, LORENZO
URN
etd-11032016-173633
Titolo
The interplay between electronic coupling and vibrational motion in Charge and Energy Transfer
Settore scientifico disciplinare
CHIM/02
Corso di studi
SCIENZE CHIMICHE E DEI MATERIALI
Relatori
tutor Prof.ssa Mennucci, Benedetta
Parole chiave
  • electron-phonon coupling
  • circular dichroism
  • exciton
  • excitonic
  • excitonic coupling
  • vibronic
  • charge transfer
  • energy transfer
Data inizio appello
05/12/2016
Consultabilità
Completa
Riassunto
A faithful description of transfer processes in molecular systems requires the accurate determination of two interactions, namely, the electronic coupling and the coupling to vibrational degrees of freedom. Both of these interactions are needed for the transfer to occur, and their relative magnitude determines which mechanism the transfer dynamics will follow. In this work, we studied how the electronic coupling and the vibrational fluctuations contribute to charge and energy transfer processes. Particular attention was given to the reproduction of experimentally accessible quantities from first-principles simulations. We show that the employed quantum-chemical methods are a promising tool to describe energy and charge transfer in a wide range of systems.
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