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Generalized trajectory surface hopping method based on the Zhu-Nakamura theory.

Ponmile Oloyede1, Gennady Mil'nikov, Hiroki Nakamura

  • 1Department of Functional Molecular Science, The Graduate University for Advanced Studies, Myodaiji, Okazaki 444-8585, Japan.

The Journal of Chemical Physics
|April 22, 2006
PubMed
Summary

We developed a generalized trajectory surface hopping method for multidimensional systems, incorporating classically forbidden hops and angular momentum conservation. This approach accurately models nonadiabatic transitions in complex chemical systems.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Chemical Physics

Background:

  • Trajectory surface hopping methods are crucial for simulating nonadiabatic dynamics in chemical systems.
  • Existing methods often struggle with classically forbidden transitions and require precise seam surface identification.

Purpose of the Study:

  • To present a generalized trajectory surface hopping formulation applicable to multidimensional systems.
  • To incorporate classically forbidden hops and angular momentum conservation into the method.
  • To develop a robust approach for nonadiabatic transition modeling.

Main Methods:

  • The method is based on the Zhu-Nakamura theory for nonadiabatic transitions.
  • It includes a generalized treatment for angular momentum conservation after forbidden hops.

Related Experiment Videos

  • An approximation for nonadiabatic transition direction is used when coupling vectors are unavailable, eliminating the need for rigorous seam surface location.

    • Main Results:

    • The generalized method was successfully tested on the DH(2)(+) system, showing excellent agreement with previous results.
    • Application to a diatomic-in-molecule model with a conical intersection yielded results comparable to exact quantum calculations.
    • The method demonstrated applicability to systems with conical intersections and arbitrary potential topologies.

    Conclusions:

    • The generalized trajectory surface hopping method provides a robust framework for simulating nonadiabatic dynamics in complex chemical systems.
    • The inclusion of classically forbidden hops and generalized angular momentum conservation enhances applicability.
    • The method's success with conical intersections suggests potential for extension to a wide range of chemical problems.