Test of Transition‐State Theory Using the Experimentally Determined Rate Constant Ratio for the Reactions H+H2 and H+D2

1970 ◽  
Vol 53 (4) ◽  
pp. 1325-1332 ◽  
Author(s):  
K. A. Quickert ◽  
D. J. Le Roy
Keyword(s):  
Transition State ◽  
Rate Constant ◽  
Transition State Theory ◽  
State Theory ◽  
Constant Ratio ◽  
Rate Constant Ratio

Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

2001 ◽  
Vol 115 (18) ◽  
pp. 8460-8480 ◽  
Author(s):  
Robin P. McRae ◽  
Gregory K. Schenter ◽  
Bruce C. Garrett ◽  
Zoran Svetlicic ◽  
Donald G. Truhlar
Keyword(s):  
Proton Transfer ◽  
Transition State ◽  
Rate Constant ◽  
Transition State Theory ◽  
Polar Solvent ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Theory Evaluation ◽  
Variational Transition State

Static Solvent Effects, Transition-State Theory

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Transition State ◽  
Rate Constant ◽  
Solvent Effects ◽  
Transition State Theory ◽  
Equilibrium Structure ◽  
State Theory ◽  
Potential Of Mean Force ◽  
Distribution Functions ◽  
Average Force ◽  
Activated Complex

This chapter discusses static solvent effects on the rate constant for chemical reactions in solution. It starts with a brief discussion of the thermodynamic formulation of transition-state theory. The static equilibrium structure of the solvent will modify the potential energy surface for the chemical reaction. This effect is analyzed within the framework of transition-state theory. The rate constant is expressed in terms of the potential of mean force at the activated complex. Various definitions of this potential and their relations to n-particle- and pair-distribution functions are considered. The potential of mean force may, for example, be defined such that the gradient of the potential gives the average force on an atom in the activated complex, Boltzmann averaged over all configurations of the solvent. It concludes with a discussion of a relation between the rate constants in the gas phase and in solution.

Theoretical rate constant of methane oxidation from the conventional transition-state theory

2018 ◽  
Vol 24 (10) ◽  
Author(s):  
Claudia Aranda ◽  
Arlette Richaud ◽  
Francisco Méndez ◽  
Armando Domínguez
Keyword(s):  
Transition State ◽  
Methane Oxidation ◽  
Rate Constant ◽  
Transition State Theory ◽  
State Theory
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