%0 Journal Article 
%A Alfonso Hernández, Laura
%A Athanasopoulos, Stavros
%A Tretiak, Sergei
%A Miguel Hernández, Beatriz
%A Bastida Pascual, Adolfo
%A Fernández Alberti, Sebastián
%T Vibrational energy redistribution during donor-acceptor electronic energy transfer: criteria to identify subsets of active normal modes
%D 2020
%@ 1463-9084
%U http://hdl.handle.net/10317/9438
%X Photoinduced  electronic  energy  transfer  in  conjugated  donor-acceptor  systems  is  naturally accompanied  by  intramolecular  vibrational  energy  redistributions  accepting  an  excess  of electronic  energy.  Herein,  we  simulate  these  processes  in  a  covalently  linked  donor-acceptor molecular dyad system by using nonadiabatic excited state molecular dynamics simulations. We analyze  different  complementary  criteria  to  systematically  identify  the  subset  of  vibrational normal  modes  that  actively  participate  on  the  donoracceptor  (S2S1)  electronic  relaxation. We  analyze  energy  transfer  coordinates  in  terms  ofstate-specific  normal  modes  defined according to the different potential energy surfaces (PESs) involved. On one hand, we identify those vibrations that contribute the most to the direction of the main driving force on the nuclei during  electronic  transitions,  represented  by  the  non-adiabatic  derivative  coupling  vector between  donor  and  acceptor  electronic  states.  On  the  other  hand,  we  monitor  normal  mode transient  accumulations  of  excess  energy  and  their  intramolecular  energy  redistribution  fluxes. We observe that the subset of active modes varies according to the PES on which they belong and  these  modes  experience  the  most  significant  rearrangements  and  mixing.  Whereas  the nuclear motions that promote donoracceptor energy funneling can be localized mainly on one or two normal modes of the S2 state, they become spread out across multiple normal modes of the S1 state following the energy transfer event
%K Ingeniería Química
%K Molecular dynamics
%K Normal modes
%K Energy transfer
%K Nonadiabatic dynamics
%K 2210.09 Transferencia de Energía
%~ GOEDOC, SUB GOETTINGEN