Classical generalized transition-state theory. Application to a collinear reaction with two saddle points

1981 ◽  
Vol 85 (11) ◽  
pp. 1569-1572 ◽  
Author(s):  
Bruce C. Garrett ◽  
Donald G. Truhlar ◽  
Roger S. Grev
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Saddle Points ◽  
State Theory ◽  
Theory Application

Quantum chemical modelling of reactions in hydrocarbon combustion. Study of the CH4 + O2 reactions

1984 ◽  
Vol 49 (6) ◽  
pp. 1440-1447 ◽  
Author(s):  
Ján Urban ◽  
Viliam Klimo ◽  
Jozef Tiňo
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Rate Constants ◽  
Quantum Chemical ◽  
Transition State Theory ◽  
Saddle Points ◽  
State Theory ◽  
Relative Probability ◽  
Hydrocarbon Combustion ◽  
Chemical Modelling

The rate constants of two alternative reactions, i.e CH4 + O2 → CH2 + H2O2 and CH4 + O2 → CH3 + HOO have been studied by the ab initio and MINDO/3 methods. A preliminary appreciation of the used methods has been done with a selected set of carbene reactions. The characteristics of minima as well as the saddle points on the corresponding reaction paths of both reactions have been found. The discussion of the relative probability of a pathway of the above-mentioned reactions is based on the rate constants determined by the use of transition state theory.

Transition state theory application to ZnO nanocluster sensitivity to H2 gas

Optik ◽  
2020 ◽  
Vol 219 ◽  
pp. 165278 ◽  
Author(s):  
Mudar Ahmed Abdulsattar ◽  
Hasan Mudar Almaroof ◽  
Nooruldeen Mudher Almaroof
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Theory Application

First principles rates for surface chemistry employing exact transition state theory: application to recombinative desorption of hydrogen from Cu(111)

2020 ◽  
Vol 22 (31) ◽  
pp. 17532-17539 ◽  
Author(s):  
Oihana Galparsoro ◽  
Sven Kaufmann ◽  
Daniel J. Auerbach ◽  
Alexander Kandratsenka ◽  
Alec M. Wodtke
Keyword(s):  
Transition State ◽  
Surface Chemistry ◽  
First Principles ◽  
Transition State Theory ◽  
State Theory ◽  
First Principles Calculations ◽  
Theory Application ◽  
Reactive Flux

We present first principles calculations of the reactive flux for thermal recombinative desorption of hydrogen from Cu(111).

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