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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:
; ; ;  [1]
  1. Instituto de Química Física “Rocasolano”, C.S.I.C., Serrano 119, 28006 Madrid (Spain)
Publication Date:
OSTI Identifier:
22255275
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; COORDINATES; COUPLING; ENERGY TRANSFER; MOLECULES; STILBENE; TRIPLETS

Citation Formats

Zapata, Felipe, Marazzi, Marco, Castaño, Obis, Frutos, Luis Manuel, E-mail: luisma.frutos@uah.es, and Acuña, A. Ulises. Definition and determination of the triplet-triplet energy transfer reaction coordinate. United States: N. p., 2014. Web. doi:10.1063/1.4861560.
Zapata, Felipe, Marazzi, Marco, Castaño, Obis, Frutos, Luis Manuel, E-mail: luisma.frutos@uah.es, & Acuña, A. Ulises. Definition and determination of the triplet-triplet energy transfer reaction coordinate. United States. https://doi.org/10.1063/1.4861560
Zapata, Felipe, Marazzi, Marco, Castaño, Obis, Frutos, Luis Manuel, E-mail: luisma.frutos@uah.es, and Acuña, A. Ulises. 2014. "Definition and determination of the triplet-triplet energy transfer reaction coordinate". United States. https://doi.org/10.1063/1.4861560.
@article{osti_22255275,
title = {Definition and determination of the triplet-triplet energy transfer reaction coordinate},
author = {Zapata, Felipe and Marazzi, Marco and Castaño, Obis and Frutos, Luis Manuel, E-mail: luisma.frutos@uah.es and Acuña, A. Ulises},
abstractNote = {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.},
doi = {10.1063/1.4861560},
url = {https://www.osti.gov/biblio/22255275}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 3,
volume = 140,
place = {United States},
year = {Tue Jan 21 00:00:00 EST 2014},
month = {Tue Jan 21 00:00:00 EST 2014}
}