title: Definition and determination of the triplet-triplet energy transfer reaction coordinate.
abstract: A definition of the triplet-triplet energy transfer reaction coordinate within the very weak electronic coupling limit is proposed, and a novel theoretical formalism is developed for its quantitative determination in terms of internal coordinates The present formalism permits (i) the separation of donor and acceptor contributions to the reaction coordinate, (ii) the identification of the intrinsic role of donor and acceptor in the triplet energy transfer process, and (iii) the quantification of the effect of every internal coordinate on the transfer process. This formalism is general and can be applied to classical as well as to nonvertical triplet energy transfer processes. The utility of the novel formalism is demonstrated here by its application to the paradigm of nonvertical triplet-triplet energy transfer involving cis-stilbene as acceptor molecule. In this way the effect of each internal molecular coordinate in promoting the transfer rate, from triplet donors in the low and high-energy limit, could be analyzed in detail.
authors: Departamento de Química Física, Universidad de Alcalá, 28871 Alcalá de Henares, Madrid, Spain.
authors: Felipe
authors: F
authors: Zapata
authors: Departamento de Química Física, Universidad de Alcalá, 28871 Alcalá de Henares, Madrid, Spain.
authors: Marco
authors: M
authors: Marazzi
authors: Departamento de Química Física, Universidad de Alcalá, 28871 Alcalá de Henares, Madrid, Spain.
authors: Obis
authors: O
authors: Castaño
authors: Instituto de Química Física "Rocasolano", C.S.I.C., Serrano 119, 28006 Madrid, Spain.
authors: A Ulises
authors: AU
authors: Acuña
authors: Departamento de Química Física, Universidad de Alcalá, 28871 Alcalá de Henares, Madrid, Spain.
authors: Luis Manuel
authors: LM
authors: Frutos
mesh_terms: D004583:Electrons; D004735:Energy Transfer; D008958:Models, Molecular; D011789:Quantum Theory; D013267:Stilbenes / Q000737:chemistry*
chemical_list: D013267:Stilbenes