Theoretical approaches to intramolecular electron transfer processes

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29 Citations (Scopus)

Abstract

Theoretical issues that must be considered for calculating rates of intramolecular electron transfer are discussed. The process itself is well defined only if the ground state is well approximated by a localized electronic function (Robin–Day class I or II). Under those conditions, the linear‐response formalism yields the rate as the Fourier transform of the particle–hole propagator. We discuss the validity of electron propagators as approximations to particle‐hole propagators, and find that they are valid, for simple models, within the stability range of the Hartree–Fock procedure. The vibronic nature of the transfer process is stressed, and formal schemes are given for calculating direct and through‐bridge transfer rates. Outstanding difficulties, and applications to biological systems, are very briefly noted.

Original languageEnglish
Pages (from-to)675-694
Number of pages20
JournalInternational Journal of Quantum Chemistry
Volume14
Issue number5
DOIs
Publication statusPublished - 1978

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electron transfer
propagation
Electrons
Biological systems
Ground state
Fourier transforms
formalism
ground state
approximation
electronics
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Theoretical approaches to intramolecular electron transfer processes. / Ratner, Mark A.

In: International Journal of Quantum Chemistry, Vol. 14, No. 5, 1978, p. 675-694.

Research output: Contribution to journalArticle

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