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

Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime

2016 ◽  
Vol 38 (3) ◽  
pp. 178-188 ◽  
Author(s):  
Valter H. Carvalho-Silva ◽  
Vincenzo Aquilanti ◽  
Heibbe C. B. de Oliveira ◽  
Kleber C. Mundim
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Hydrogen Transfer ◽  
Transfer Reaction ◽  
Reaction Rates ◽  
State Theory ◽  
Arrhenius Behavior ◽  
Hydrogen Transfer Reaction

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.

Enzymatic Catalysis and the Transition State Theory of Reaction Rates: Transition State Analogs

1972 ◽  
Vol 36 (0) ◽  
pp. 45-51 ◽  
Author(s):  
G. E. Lienhard ◽  
I. I. Secemski ◽  
K. A. Koehler ◽  
R. N. Lindquist
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Enzymatic Catalysis ◽  
Reaction Rates ◽  
State Theory ◽  
Transition State Analogs

POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates

1987 ◽  
Vol 47 (1) ◽  
pp. 91-102 ◽  
Author(s):  
Alan D. Isaacson ◽  
Donald G. Truhlar ◽  
Sachchida N. Rai ◽  
Rozeanne Steckler ◽  
Gene C. Hancock ◽  
...  
Keyword(s):  
Transition State ◽  
Computer Program ◽  
Transition State Theory ◽  
Reaction Rates ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Semiclassical Tunneling ◽  
General Computer Program ◽  
General Computer ◽  
Chemical Reaction Rates
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