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Multi-Level Protocol for Mechanistic Reaction Studies Using Semi-Local Fitted Potential Energy Surfaces.

Tomislav Piskor1,2, Peter Pinski1, Thilo Mast1

  • 1HQS Quantum Simulations GmbH, Rintheimer Straße 23, 76131 Karlsruhe, Germany.

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This study introduces a multi-level protocol for studying chemical reaction mechanisms efficiently. It uses machine learning to create accurate potential energy surfaces, enabling reliable theoretical studies of reaction pathways.

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Chemical Dynamics

Background:

  • Investigating chemical reaction mechanisms is crucial for understanding chemical processes.
  • Accurate theoretical studies often require significant computational resources.
  • Developing efficient protocols for mechanism studies is an ongoing challenge.

Purpose of the Study:

  • To propose a novel multi-level protocol for routine theoretical studies of chemical reaction mechanisms.
  • To develop a computationally economical method for constructing reactive potential energy surfaces.
  • To enable automated and routine mechanistic reaction studies.

Main Methods:

  • Utilizing the Nudged Elastic Band (NEB) method for initial reaction path sampling.
  • Employing machine learning (sGDML) to fit forces from accurate electronic structure calculations.
  • Constructing semi-local reactive potential energy surfaces (PES) for reaction pathways.

Main Results:

  • Successfully applied the protocol to unimolecular (Bergman cyclization) and bimolecular (SN2) reactions.
  • Achieved qualitative agreement for stationary-point geometries, reaction coordinates, and energy barriers with limited accurate calculations.
  • Demonstrated qualitative agreement in vibrational frequencies and reaction rate coefficients.

Conclusions:

  • The multi-level protocol significantly reduces computational cost while maintaining accuracy.
  • The method is versatile, applicable to various reaction types, and can be readily automated.
  • This approach facilitates routine theoretical studies of complex chemical reaction mechanisms.