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Automated Transition State Theory Calculations for High-Throughput Kinetics
Pierre L Bhoorasingh1, Belinda L Slakman1, Fariba Seyedzadeh Khanshan1
1Department of Chemical Engineering, Northeastern University , Boston, Massachusetts 02115, United States.
The Journal of Physical Chemistry. A
|August 19, 2017
Summary
Accurate chemical reaction rates are crucial for kinetic models. AutoTST is a new automated method that calculates these rates, improving predictions and reducing reliance on less accurate estimates.
Area of Science:
- Computational chemistry
- Chemical kinetics
Background:
- Detailed kinetic models rely on accurate chemical kinetic parameters.
- A scarcity of known parameters necessitates the use of estimates, which can compromise model accuracy.
Purpose of the Study:
- To develop a high-throughput, automated method for calculating chemical reaction rates.
- To reduce the reliance on estimated reaction rates and enhance the accuracy of predictive kinetic models.
Main Methods:
- Developed AutoTST, a fully automated algorithm integrating automated saddle-point geometry searches.
- Employed canonical transition state theory for kinetics calculations within the AutoTST framework.
Main Results:
- Automatically calculated reaction rates show favorable comparisons to existing estimates.
- AutoTST outperforms rate estimates based on poor analogies when compared to high-level theoretical calculations.
Conclusions:
- The AutoTST method offers a more reliable approach to obtaining chemical reaction rates.
- Future improvements include accounting for internal rotor contributions and refining molecular symmetry determination.