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Related Experiment Videos

One-dimensional reaction coordinates for diffusive activated rate processes in many dimensions.

Alexander Berezhkovskii1, Attila Szabo

  • 1Mathematical and Statistical Computing Laboratory, Division for Computational Bioscience, Center for Information Technology, National Institutes of Health, Bethesda, MD 20892, USA.

The Journal of Chemical Physics
|January 11, 2005
PubMed
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A simplified one-dimensional reaction coordinate accurately models complex, multidimensional activated rate processes. This approach matches the multidimensional Kramers-Langer theory for diffusion-controlled reactions.

Area of Science:

  • Chemical Physics
  • Statistical Mechanics
  • Reaction Dynamics

Background:

  • Activated rate processes often involve complex multidimensional potential energy surfaces.
  • Diffusion anisotropy can complicate the accurate modeling of reaction rates.
  • The Kramers-Langer theory provides a framework for understanding these processes.

Purpose of the Study:

  • To develop a simplified, one-dimensional reaction coordinate for multidimensional activated rate processes.
  • To demonstrate the accuracy of this coordinate even with arbitrary diffusion anisotropy.
  • To provide a computationally tractable method for calculating rate constants.

Main Methods:

  • Construction of a one-dimensional reaction coordinate from a multidimensional system.

Related Experiment Videos

  • Calculation of the potential of mean force along the constructed coordinate.
  • Comparison of the calculated rate constant with the multidimensional Kramers-Langer theory.

    • Main Results:

    • A one-dimensional reaction coordinate was successfully constructed for arbitrary diffusion anisotropy.
    • The rate constant calculated using this coordinate matches the multidimensional Kramers-Langer prediction.
    • The optimal reaction coordinate was found to be orthogonal to the stochastic separatrix.

    Conclusions:

    • A generalized one-dimensional reaction coordinate effectively captures the essential dynamics of multidimensional activated rate processes.
    • This simplification offers a powerful tool for studying diffusion-controlled reactions with complex landscapes.
    • The method provides accurate rate constants comparable to more complex multidimensional theories.