On the origin of matrix elements for electronic excitation (energy) transfer

Richard D. Harcourt, Kenneth P. Ghiggino, Gregory D. Scholes, Shammai Speiser

Research output: Contribution to journalArticle

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Abstract

The origin of electronic energy transfer (EET) between two chromophores (D and A) is explored further for several molecular situations that may be encountered in experiment - namely, nonoverlapping active-space orbitals of the D and A chromophores, forbidden electronic excitations for both chromophores, and an allowed and a forbidden electronic excitation for the D and A chromophores, respectively. The theory is illustrated via the results of calculations of the EET matrix elements for model systems with both four-eight active-space electrons and all of the electrons included explicitly. In each case, it is found that any overlap contribution to these matrix elements is associated much more with charge-transfer and penetration terms rather than it is with the Dexter exchange integral. The calculated magnitude of the latter integral is always smaller than that of the Coulomb integral.

Original languageEnglish (US)
Pages (from-to)1897-1901
Number of pages5
JournalJournal of Chemical Physics
Volume105
Issue number5
DOIs
StatePublished - Aug 1 1996
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Harcourt, R. D., Ghiggino, K. P., Scholes, G. D., & Speiser, S. (1996). On the origin of matrix elements for electronic excitation (energy) transfer. Journal of Chemical Physics, 105(5), 1897-1901. https://doi.org/10.1063/1.472060