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When is electronic friction reliable for dynamics at a molecule-metal interface?
Coffman, Alec J; Subotnik, Joseph E.
  • Coffman AJ; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
Phys Chem Chem Phys ; 20(15): 9847-9854, 2018 Apr 18.
Artigo em Inglês | MEDLINE | ID: mdl-29610783
We investigate rates of electron transfer for generalized Anderson-Holstein models in the limit of weak molecule-metal coupling, using both surface hopping and electronic friction dynamics in one and two dimensions. Overall, provided there is an external source of friction, electronic friction can sometimes perform well even in the limit of small metal-molecule coupling and capture nonadiabatic effects. However, we show that electronic friction dynamics is likely to fail if there is a competition between nonequivalent pathways. Our conclusions provide further insight into the recent observation by Ouyang et al., [J. Chem. Theory Comput., 2016, 12, 4178] regarding the applicability of Kramer's theory in the adiabatic limit to recover Marcus theory in the nonadiabatic limit.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: Phys Chem Chem Phys Assunto da revista: Biofísica / Química Ano de publicação: 2018 Tipo de documento: Artigo País de afiliação: Estados Unidos