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dc.contributor.authorAlfonso Hernández, Laura 
dc.contributor.authorAthanasopoulos, Stavros 
dc.contributor.authorTretiak, Sergei 
dc.contributor.authorMiguel Hernández, Beatriz 
dc.contributor.authorBastida Pascual, Adolfo 
dc.contributor.authorFernández Alberti, Sebastián
dc.identifier.citationAlfonso-Hernandez, L., ATHANASOPOULOS, S., Tretiak, S., Miguel, B., Bastida, A., & Fernandez-Alberti, S. (2020). Vibrational energy redistribution during donor-acceptor electronic energy transfer: criteria to identify subsets of active normal modes. Physical Chemistry Chemical Physics. doi:10.1039/d0cp03102jes_ES
dc.description.abstractPhotoinduced 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 eventes_ES
dc.description.sponsorshipThis work was partially supported by CONICET, UNQ, ANPCyT (PICT-2018-2360), the Universidad Carlos III de Madrid, the European Union’s Seventh Framework Programme for research, technological development and demonstration under grant agreement No. 600371, el Ministerio de Economía, Industria y Competitividad (COFUND2014-51509), el Ministerio de Educación, cultura y Deporte (CEI-15-17), Banco Santander and el Ministerio de Ciencia, Innovación y Universidades (RTI2018-101020-B-I00). We also acknowledge support from the Bavarian University Centre for Latin America (BAYLAT). The work at Los Alamos National Laboratory (LANL) was supported by the Laboratory Directed Research and Development Funds (LDRD) program. This work was done in part at the Center for Nonlinear Studies (CNLS) and the Center for Integrated Nanotechnologies (CINT), a U.S. Department of Energy and Office of Basic Energy Sciences user facility, at LANL. This research used resources provided by the LANL Institutional Computing Program. Los Alamos National Laboratory is operated by Triad National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy. This work has received finantial support provided by the Spanish Agencia Estatal de Investigación (AEI) and Fondo Europeo de Desarrollo Regional (FEDER, UE) under Project CTQ2016-79345-P and by the Funda-ción Séneca under Project 20789/PI/18.es_ES
dc.publisherRoyal Society of Chemistryes_ES
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.rightsCopyright © 2020 Royal Society of Chemistryes_ES
dc.titleVibrational energy redistribution during donor-acceptor electronic energy transfer: criteria to identify subsets of active normal modeses_ES
dc.subjectMolecular dynamicses_ES
dc.subjectNormal modeses_ES
dc.subjectEnergy transferes_ES
dc.subjectNonadiabatic dynamicses_ES
dc.subject.otherIngeniería Químicaes_ES
dc.subject.unesco2210.09 Transferencia de Energíaes_ES
dc.contributor.funderFundación Sénecaes_ES
dc.contributor.funderEuropean Union’s Seventh Framework Programmees_ES
dc.contributor.funderMinisterio de Ciencia, Innovación y Universidadeses_ES
dc.contributor.funderAgencia Nacional de Promoción Científica y Tecnológica (ANPCyT)es_ES
dc.contributor.funderMinisterio de Educación, Cultura y Deportees_ES
dc.contributor.funderFondo Europeo de Desarrollo Regionales_ES
dc.contributor.funderMinisterio de Economía, Industria y Competitividades_ES

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Atribución-NoComercial-SinDerivadas 3.0 España
Except where otherwise noted, this item's license is described as Atribución-NoComercial-SinDerivadas 3.0 España