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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Nonadiabatic transition path sampling.

M C Sherman1, S A Corcelli1

  • 1Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA.

The Journal of Chemical Physics
|July 25, 2016
PubMed
Summary
This summary is machine-generated.

A new nonadiabatic path sampling (NAPS) method combines fewest-switches surface hopping and transition path sampling. NAPS accurately predicts electron transfer rates across various solvent friction conditions.

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Area of Science:

  • Chemical Physics
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Surface hopping methods are crucial for simulating nonadiabatic dynamics.
  • Transition path sampling is effective for studying rare events in chemical systems.
  • Accurate modeling of condensed-phase nonadiabatic reactions remains a challenge.

Purpose of the Study:

  • To introduce and validate a novel computational method, nonadiabatic path sampling (NAPS).
  • To assess the performance of NAPS across a wide spectrum of solvent friction regimes.
  • To provide a new tool for elucidating reaction mechanisms in condensed-phase systems.

Main Methods:

  • Integration of fewest-switches surface hopping (FSSH) with transition path sampling (TPS).
  • Application of the NAPS method to a model electron transfer system.
  • Computation of rate constants using the reactive flux (RF) method for benchmark comparison.

Main Results:

  • NAPS quantitatively reproduces numerically exact rate constants.
  • The method's accuracy is validated across low (energy diffusion) and high (spatial diffusion) friction regimes.
  • Successful application to an electron transfer system coupled to a Langevin bath.

Conclusions:

  • The developed NAPS method effectively models nonadiabatic processes in condensed phases.
  • Combining FSSH and TPS expands the utility of both parent methodologies.
  • NAPS offers a promising approach for detailed mechanistic studies of nonadiabatic reactions.