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Does Nonadiabatic Transition State Theory Make Sense Without Decoherence?

Amber Jain1, Joseph E Subotnik1

  • 1Department of Chemistry, University of Pennsylvania , 231 South 34th Street, Philadelphia, Pennsylvania 19104, United States.

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|December 4, 2015
PubMed
Summary

Surface hopping dynamics and transition state theory yield inconsistent thermal rate constants without decoherence. Agreement is achieved only with decoherence, especially for exothermic reactions, resolving literature contradictions.

Keywords:
decoherencenonadiabatic ratesspin-boson Hamiltoniansurface hoppingtransition state theory

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Area of Science:

  • Quantum chemistry
  • Chemical dynamics
  • Theoretical chemistry

Background:

  • Surface hopping dynamics and transition state theory are key methods for computing thermal rate constants.
  • Previous studies show conflicting results regarding decoherence effects in spin-boson Hamiltonian simulations.
  • Inconsistencies exist between direct dynamics and transition state theory when decoherence is neglected.

Purpose of the Study:

  • To resolve apparent contradictions in the literature concerning surface hopping dynamics and transition state theory.
  • To clarify the role of decoherence in surface hopping simulations for thermal rate constants.
  • To investigate the impact of reaction exothermicity on decoherence effects.

Main Methods:

  • Analysis of thermal rate constants computed using surface hopping dynamics.
  • Comparison of direct dynamics and transition state theory approaches.
  • Investigation of decoherence effects in the context of the spin-boson Hamiltonian.

Main Results:

  • Without decoherence, direct dynamics and transition state theory yield different rate constants for the spin-boson Hamiltonian.
  • Agreement between these methods is achieved only when decoherence is included.
  • Decoherence failures, masked in isoenergetic reactions, become evident in exothermic reactions.

Conclusions:

  • Decoherence is crucial for achieving agreement between direct dynamics and transition state theory in surface hopping simulations.
  • The findings highlight the importance of including decoherence corrections for accurate thermal rate constant calculations.
  • This work provides essential insights for interpreting surface hopping studies in chemical dynamics.