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Classically forbidden nonadiabatic transitions in multidimensional chemical dynamics.

I-Yun Hsiao1, Yoshiaki Teranishi1, Hiroki Nakamura2

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Physical Chemistry Chemical Physics : PCCP
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Summary

This study introduces an accurate method for calculating nonadiabatic transitions, even in classically forbidden regions. It utilizes Zhu-Nakamura formulas to find optimal tunneling paths, enhancing understanding of chemical and biological dynamics.

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Area of Science:

  • Quantum Chemistry
  • Chemical Dynamics
  • Theoretical Spectroscopy

Background:

  • Nonadiabatic transitions are crucial in chemical and biological processes.
  • Calculating energetically inaccessible (classically forbidden) transitions remains a challenge.
  • Existing methods may not accurately capture tunneling dynamics.

Purpose of the Study:

  • To develop an accurate computational method for nonadiabatic transitions in classically forbidden regions.
  • To extend the applicability of Zhu-Nakamura formulas to tunneling phenomena.
  • To provide a tool for clarifying complex chemical and biological dynamics.

Main Methods:

  • Formulation using Zhu-Nakamura formulas.
  • Identification of optimal paths within classically forbidden tunneling regions.
  • Maximization of overall transition probabilities.

Main Results:

  • The method accurately calculates nonadiabatic transitions, including those in classically forbidden regions.
  • It is applicable to both nonadiabatic tunneling (normal case) and Landau-Zener (inverted case) scenarios.
  • Numerical demonstrations confirm the method's utility.

Conclusions:

  • The proposed method offers a significant advancement in calculating nonadiabatic transitions.
  • It provides valuable insights into chemical and biological dynamics involving tunneling.
  • This approach enhances the predictive power of theoretical chemistry.