Transition State Theory and Reaction Dynamics – An Overview

2003 ◽  
pp. 87-96
Author(s):  
Ward H. Thompson ◽  
Philip M. Kiefer ◽  
James T. Hynes
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Reaction Dynamics ◽  
State Theory

scholarly journals Transition State Theory: A Reaction Dynamics Tool Applied to Gas-Surface Reactions

2009 ◽  
Vol 3 (1) ◽  
pp. A0029 ◽  
Author(s):  
Jean-Claude Rayez ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Aurélie Perrier
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Surface Reactions ◽  
Reaction Dynamics ◽  
State Theory

scholarly journals VRAI-Selectivity: Calculation of Selectivity Beyond Transition State Theory

2021 ◽  
Author(s):  
Sanha Lee ◽  
Jonathan Goodman
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Reaction Dynamics ◽  
State Theory ◽  
Organic Reactions

In recent years, a growing number of organic reactions in literature have shown selectivity controlled by reaction dynamics rather than by transition state theory. Such reactions are difficult to analyse...

Microscopic Interpretation of Arrhenius Parameters

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Activation Energy ◽  
Transition State ◽  
Transition State Theory ◽  
Average Energy ◽  
Zero Point ◽  
State Theory ◽  
Exponential Factor ◽  
Quantum Tunnelling ◽  
Microscopic Interpretation ◽  
The Difference

This chapter reviews the microscopic interpretation of the pre-exponential factor and the activation energy in rate constant expressions of the Arrhenius form. The pre-exponential factor of apparent unimolecular reactions is, roughly, expected to be of the order of a vibrational frequency, whereas the pre-exponential factor of bimolecular reactions, roughly, is related to the number of collisions per unit time and per unit volume. The activation energy of an elementary reaction can be interpreted as the average energy of the molecules that react minus the average energy of the reactants. Specializing to conventional transition-state theory, the activation energy is related to the classical barrier height of the potential energy surface plus the difference in zero-point energies and average internal energies between the activated complex and the reactants. When quantum tunnelling is included in transition-state theory, the activation energy is reduced, compared to the interpretation given in conventional transition-state theory.

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