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Path-integral computations of tunneling processes.

Ilan Benjamin1, Abraham Nitzan

  • 1Department of Chemistry, University of California, Santa Cruz, 95064, USA.

The Journal of Chemical Physics
|September 24, 2005
PubMed
Summary
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This study revisits the Chandler-Wolynes path-integral method for electron tunneling calculations. The method shows slow convergence and inaccuracies, questioning previous interpretations of "tunneling paths".

Area of Science:

  • Physical Chemistry
  • Quantum Mechanics
  • Computational Chemistry

Background:

  • The Chandler-Wolynes path-integral methodology is a theoretical framework used in physical chemistry.
  • This method has been applied to calculate one-electron-tunneling probabilities.

Purpose of the Study:

  • To re-evaluate the application of the Chandler-Wolynes path-integral method for one-electron-tunneling probability calculations.
  • To analyze the complexities and limitations of the method's evaluation of kink free energy and its relation to tunneling splitting.

Main Methods:

  • Revisiting the path-integral methodology developed by Chandler and Wolynes.
  • Analyzing the "polymer bead" distributions associated with scaled barriers in the calculation of kink free energy.

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Main Results:

  • The evaluation of kink free energy involves complex "polymer bead" distributions over scaled barriers, hindering calculation and interpretation.
  • The Chandler-Wolynes method exhibits slow convergence compared to other techniques.
  • The method shows inaccuracies related to finite-temperature calculations.

Conclusions:

  • The physical interpretation of "polymer bead" distributions as a "tunneling path" requires reassessment.
  • The Chandler-Wolynes method's practical utility for one-electron tunneling is limited by its convergence and accuracy issues.