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Rate Constants for H-atom Transfer Reactions by the BEBO Method.
1National Bureau of Standards, Washington, DC 20234.
Journal of Research of the National Bureau of Standards (1977)
|September 27, 2021
Summary
This study details calculating rate constants for hydrogen atom transfer reactions using the Bond Energy-Bond Order (BEBO) method. A computer program is provided to implement this method for accurate rate constant determination.
Area of Science:
- Chemical Kinetics
- Theoretical Chemistry
Background:
- Hydrogen atom transfer reactions are fundamental in chemistry.
- Accurate calculation of reaction rate constants is crucial for understanding chemical processes.
Purpose of the Study:
- To present a detailed discussion on calculating rate constants for hydrogen atom transfer reactions.
- To introduce and utilize the Bond Energy-Bond Order (BEBO) method for this purpose.
Main Methods:
- Application of the Bond Energy-Bond Order (BEBO) method.
- Utilizing linear transition state models for calculations.
- Development of a computer program for rate constant determination.
Main Results:
- The study provides a comprehensive framework for applying the BEBO method.
- The developed computer program facilitates the calculation of rate constants.
Conclusions:
- The BEBO method, combined with linear transition state models, offers a viable approach for determining rate constants.
- The provided program serves as a practical tool for researchers in chemical kinetics.
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