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An improved path-integral method for golden-rule rates.

Joseph E Lawrence1, David E Manolopoulos1

  • 1Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

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|October 23, 2020
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Summary
This summary is machine-generated.

We developed a modified quantum transition state theory to accurately calculate reaction rates, including tunneling and zero-point energy effects. This new method overcomes limitations of previous approaches, ensuring reliable predictions for complex chemical systems.

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Area of Science:

  • Chemical Physics
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Calculating reaction rates is crucial in chemistry.
  • Existing methods like golden-rule quantum transition state theory (GR-QTST) have limitations.
  • These limitations include size inconsistency and potential for unbounded errors.

Purpose of the Study:

  • To present a modified GR-QTST method for accurate reaction rate calculations.
  • To address the size inconsistency issue of the original GR-QTST.
  • To accurately capture tunneling and zero-point energy effects.

Main Methods:

  • Modification of the golden-rule quantum transition state theory (GR-QTST).
  • Utilizing path-integral sampling in a constrained ensemble.
  • Employing a novel constraint functional for improved accuracy and consistency.

Main Results:

  • The modified method shows accuracy comparable to GR-QTST in one-dimensional models.
  • It accurately predicts quantum rates for a multidimensional spin-boson model.
  • GR-QTST fails for complex spectral densities, whereas the modified method succeeds.

Conclusions:

  • The modified method reliably calculates reaction rates in condensed phase systems.
  • It accurately predicts rates in the Marcus inverted regime without analytic continuation.
  • This approach offers a robust alternative for quantum rate calculations.