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Updated: Sep 6, 2025

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

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Published on: June 8, 2022

Predicting third-body collision efficiencies for water and other polyatomic baths.

Ahren W Jasper¹

¹Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA. ajasper@anl.gov.

Faraday Discussions

|June 30, 2022

Summary

This study predicts chemical reaction rate constants using advanced computational methods without adjustable parameters. The results show excellent agreement with experimental data for various systems, validating the approach.

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Area of Science:

Chemical Kinetics
Computational Chemistry
Theoretical Chemistry

Background:

Accurate prediction of chemical reaction rates is crucial for understanding complex chemical systems.
Existing methods often require experimental data or adjustable parameters for reliable predictions.

Purpose of the Study:

To develop and validate an *a priori* computational approach for predicting low-pressure-limit microcanonical and thermal rate constants.
To assess the performance of the method across various chemical systems and bath gases.

Main Methods:

Automated *ab initio* potential energy surface construction.
Classical trajectory simulations and transition state theory.
Detailed energy- and angular-momentum-resolved collision kernel analysis.

Main Results:

Predicted thermal rate constants show excellent agreement with experimental data (average deviations < 25%).
The *a priori* method performs well for diverse bath gases (e.g., H2O, CO2, CH4, NH3).
Microcanonical rate constants effectively interpret kinetic trends and mechanistic details.

Conclusions:

The developed computational approach provides accurate, parameter-free predictions of rate constants.
The method is broadly applicable to atomic, diatomic, and polyatomic systems.
This work advances the *a priori* prediction of chemical kinetics.