Intramolecular electron transfer in simple model systems

A propagator study

Mary Jo Ondrechen, Mark A Ratner

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The probability of site-to-site intramolecular electron or hole transfer as a function of time in simple model systems is calculated. Systems studied are the hydrogen molecule, allyl cation, and cyclopropenium ion, in the Hubbard model. We employ the method of electron propagators, using both exact and approximate (molecular orbital and valence bond) ground state wavefunctions. We conclude that the molecular orbital wavefunction affords a good description of the transfer process for a wide variety of systems. The utility of our approach for the calculation of electron transfer rates in which purely electronic effects are dominant is stressed.

Original languageEnglish
Pages (from-to)938-946
Number of pages9
JournalJournal of Chemical Physics
Volume66
Issue number3
Publication statusPublished - 1977

Fingerprint

molecular orbitals
electron transfer
Molecular orbitals
Wave functions
propagation
Electrons
Hubbard model
valence
cations
Ground state
ground state
Cations
Hydrogen
hydrogen
electronics
Ions
molecules
ions
Molecules
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Intramolecular electron transfer in simple model systems : A propagator study. / Ondrechen, Mary Jo; Ratner, Mark A.

In: Journal of Chemical Physics, Vol. 66, No. 3, 1977, p. 938-946.

Research output: Contribution to journalArticle

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