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Nonadiabatic anharmonic electron transfer.

P P Schmidt1

  • 1Molecular Physics Research, 6547 Kristina Ursula Court, Falls Church, Virginia 22044, USA. ppschmidt@verizon.net

The Journal of Chemical Physics
|April 6, 2013
PubMed
Summary
This summary is machine-generated.

This study models electron transfer rates considering inner sphere vibrations. Anharmonic modes significantly impact electron transfer, especially in the inverted region, revealing temperature-insensitive transfer under specific conditions.

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Area of Science:

  • Physical Chemistry
  • Theoretical Chemistry
  • Chemical Physics

Background:

  • Electron transfer processes are fundamental in chemistry and biology.
  • Inner sphere local mode vibrations play a crucial role in modulating electron transfer rates.
  • Accurate modeling requires considering both harmonic and anharmonic potentials for these vibrations.

Purpose of the Study:

  • To model the effect of inner sphere local mode vibrations on electron transfer.
  • To compare the influence of anharmonic Morse potentials versus harmonic oscillator potentials.
  • To develop a robust computational method for calculating nonadiabatic transition probabilities.

Main Methods:

  • Utilized the nonadiabatic transition probability expression.
  • Employed both anharmonic Morse and harmonic oscillator potentials.
  • Applied variational analysis with harmonic oscillator basis functions for anharmonic modes.
  • Computed matrix elements using novel recurrence relations.
  • Direct summation of Boltzmann-weighted Franck-Condon contributions.

Main Results:

  • Developed a method to evaluate Morse-model Franck-Condon factors using harmonic basis functions.
  • The analysis effectively handles changes in vibrational frequency and displacement between states.
  • Direct summation bypasses limitations of high-temperature, Gaussian approximations for rate constants.
  • Highlighted the distinct effects of harmonic versus anharmonic modes, particularly in the exoergic, inverted region.
  • Visualized transition probability as a surface, showing temperature and driving force dependencies.

Conclusions:

  • Anharmonic inner sphere modes significantly influence electron transfer dynamics, especially in the inverted region.
  • The developed method provides a flexible and accurate approach to model electron transfer.
  • Identified conditions where electron transfer rates exhibit temperature insensitivity or become effectively activationless.