Exploring the Franck–Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways
Federico Coppola, Paola Cimino, Umberto Raucci, Maria Gabriella Chiariello, Alessio Petrone, Nadia Rega
Abstract
, 14, 3594], unveiling a correlation between vibrational fingerprints and electronic properties. The evaluation of nonadiabatic coupling matrix elements along generalized normal modes has made possible the interpretation on the molecular scale of the activation of nonradiative relaxation pathways towards the ground electronic state. In particular, two low frequency vibrational modes such as the out of plane bending and dimer breathing and the TCNE central C[double bond, length as m-dash]C stretching play a prominent role in relaxation phenomena from the electronic CT state to the ground state one.
Topics & Concepts
FemtosecondExcited stateRaman spectroscopySpectroscopyRadiative transferLaserAtomic physicsPhotochemistryChemistryMaterials sciencePhysicsOpticsQuantum mechanicsSpectroscopy and Quantum Chemical StudiesPhotochemistry and Electron Transfer StudiesPhotoreceptor and optogenetics research