2024-03-28T19:17:47Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1675552022-06-03T13:00:49Zcom_10261_34com_10261_5col_10261_287
DIGITAL.CSIC
author
Zapata, F.
author
Marazzi, M.
author
Castaño, Obis
author
Acuña, A. Ulises
author
Frutos, L.M.
2018-07-11T11:04:57Z
2018-07-11T11:04:57Z
2014
Journal of Chemical Physics 140 (2014)
http://hdl.handle.net/10261/167555
10.1063/1.4861560
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. © 2014 AIP Publishing LLC.
eng
closedAccess
Definition and determination of the triplet-triplet energy transfer reaction coordinate
artículo
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URL
https://digital.csic.es/bitstream/10261/167555/1/accesoRestringido.pdf
File
MD5
42637ae8545636bc41605c1740a9a84e
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application/pdf
accesoRestringido.pdf