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A simple local expression for the prefactor in transition state theory.

S Kadkhodaei¹, A van de Walle¹

¹School of Engineering, Brown University, Providence, Rhode Island 02912, USA.

The Journal of Chemical Physics

|April 15, 2019

Summary

This study introduces a faster computational method for calculating the frequency prefactor in harmonic transition state theory. It uses a partial phonon density of states (DOS) calculation on an active region, reducing computational cost.

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Area of Science:

Computational Chemistry
Chemical Physics
Materials Science

Background:

Harmonic transition state theory (TST) is crucial for understanding reaction rates.
Calculating the frequency prefactor in TST often requires computationally expensive full phonon density of states (DOS) calculations.

Purpose of the Study:

To develop a computationally efficient method for determining the frequency prefactor in harmonic TST.
To reduce the computational burden associated with traditional phonon DOS calculations.

Main Methods:

Partitioning the system into an 'active region' and an 'environment'.
Performing a partial phonon DOS calculation on the active region.
Applying a correction term to account for the environmental effects.

Main Results:

The proposed method accurately determines the frequency prefactor.
Significant reduction in computational costs compared to full phonon DOS calculations.
Demonstrated convergence with respect to the active region size across various systems.

Conclusions:

The developed technique offers a simplified and accurate approach to frequency prefactor calculation in harmonic TST.
This method provides a practical alternative for systems where full DOS calculations are prohibitive.
An open-source implementation is available for integration with existing simulation software.