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Title: Definition and determination of the triplet-triplet energy transfer reaction coordinate

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:
; ; ;  [1] ;  [2]
  1. Departamento de Química Física, Universidad de Alcalá, 28871 Alcalá de Henares, Madrid (Spain)
  2. Instituto de Química Física “Rocasolano”, C.S.I.C., Serrano 119, 28006 Madrid (Spain)
Publication Date:
OSTI Identifier:
22255275
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; COORDINATES; COUPLING; ENERGY TRANSFER; MOLECULES; STILBENE; TRIPLETS