Generalized transition state theory and least-action tunneling calculations for the reaction rates of atomic hydrogen(deuterium) + molecular hydrogen(n = 1) .fwdarw. molecular hydrogen(hydrogen deuteride) + atomic hydrogen

1985 ◽  
Vol 89 (11) ◽  
pp. 2204-2208 ◽  
Author(s):  
Bruce C. Garrett ◽  
Donald G. Truhlar
Keyword(s):  
Transition State ◽  
Atomic Hydrogen ◽  
Molecular Hydrogen ◽  
Transition State Theory ◽  
Reaction Rates ◽  
State Theory ◽  
Hydrogen Deuteride ◽  
Least Action ◽  
Hydrogen Deuterium

Reaction rates of BrH+Cl→Br+HCl using semiclassical transition state theory

1994 ◽  
Vol 223 (5-6) ◽  
pp. 459-464 ◽  
Author(s):  
Michael J. Cohen ◽  
Andrew Willetts ◽  
Nicholas C. Handy
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Reaction Rates ◽  
State Theory

scholarly journals Hot atom chemistry: oxygen at stepped platinum surfaces

2021 ◽  
Author(s):  
Axel Gross
Keyword(s):  
Transition State ◽  
Thermal Equilibrium ◽  
Transition State Theory ◽  
Reaction Rates ◽  
State Theory ◽  
Ab Initio Molecular Dynamics ◽  
Quasi Equilibrium ◽  
Platinum Surfaces ◽  
Dynamics Simulations ◽  
Atom Chemistry

It is a paradigm in chemistry that chemical reaction are mainly governed by thermodynamics. Within this assumption, reaction rates can be derived from transition state theory which requires a quasi-equilibrium between reactants and activated transition state complexes that is achieved through friction. However, to reach thermal equilibrium through friction takes some time. Here we show, based on ab initio molecular dynamics simulations of the interaction of molecular oxygen with stepped Pt surfaces, that chemical reactions in heterogeneous catalysis can occur in a non-equilibrium fashion when the excess kinetic energy upon entering the potential well of a reaction intermediate is large enough.

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