Quantum chemical modelling of the reactions participating in hydrocarbon combustion. Production of the H atoms

1984 ◽  
Vol 49 (6) ◽  
pp. 1432-1439
Author(s):  
Ján Urban ◽  
Viliam Klimo ◽  
Jozef Tiňo
Keyword(s):  
Experimental Data ◽  
Transition State ◽  
Harmonic Oscillator ◽  
Quantum Chemical ◽  
Transition State Theory ◽  
State Theory ◽  
Rigid Rotor ◽  
Hydrocarbon Combustion ◽  
Equal Rate ◽  
Chemical Modelling

The dissociation reactions giving rise to the H atoms from methylcarbene and ethyl radical have been studied on the ab initio and MINDO/3 methodical level. On the basis of the transition state theory, the temperature dependence of rate constant has been calculated by using the harmonic oscillator-rigid rotor approximation. The results which indicate equal rate of the course of both reactions are compared with available experimental data.

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.

A theoretical study of the addition of CH2OO to hydroxymethyl hydroperoxide and its implications on SO3 formation in the atmosphere

2020 ◽  
Vol 22 (25) ◽  
pp. 14130-14141
Author(s):  
Ronald Chow ◽  
Daniel K. W. Mok
Keyword(s):  
Transition State ◽  
Quantum Chemical ◽  
Transition State Theory ◽  
Theoretical Study ◽  
State Theory ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Indirect Source

The reaction of hydroxymethyl hydroperoxide with the simplest Criegee intermediate has been examined using quantum chemical methods with transition state theory. Results suggested that the reaction could be an indirect source of H2SO4 in atmosphere.

scholarly journals Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation

2016 ◽  
Vol 18 (25) ◽  
pp. 16659-16670 ◽  
Author(s):  
Junwei Lucas Bao ◽  
Xin Zhang ◽  
Donald G. Truhlar
Keyword(s):  
Experimental Data ◽  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Temperature Range ◽  
Multidimensional Tunneling ◽  
Specific Quantum ◽  
Wide Pressure

We show that rate constants for dissociation of fluoroform computed by VTST/SS-QRRK agree excellently with definitive experimental data over a wide pressure and temperature range.

Quantum Chemical and Conventional Transition-State Theory Calculations of Rate Constants for the NO3+ Alkane Reaction

2002 ◽  
Vol 106 (18) ◽  
pp. 4645-4650 ◽  
Author(s):  
Graciela Bravo-Pérez ◽  
J. Raúl Alvarez-Idaboy ◽  
Armando Cruz-Torres ◽  
Ma. Esther Ruíz
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Quantum Chemical ◽  
Transition State Theory ◽  
State Theory
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