Decomposition and Isomerization of 1,2-Benzisoxazole:  Single-Pulse Shock-Tube Experiments, Quantum Chemical and Transition-State Theory Calculations

2006 ◽  
Vol 110 (41) ◽  
pp. 11677-11683 ◽  
Author(s):  
Assa Lifshitz ◽  
Carmen Tamburu ◽  
Aya Suslensky ◽  
Faina Dubnikova
Keyword(s):  
Transition State ◽  
Shock Tube ◽  
Quantum Chemical ◽  
Transition State Theory ◽  
Single Pulse ◽  
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.

Thermal Decomposition of NH2OH and Subsequent Reactions: Ab Initio Transition State Theory and Reflected Shock Tube Experiments

2009 ◽  
Vol 113 (38) ◽  
pp. 10241-10259 ◽  
Author(s):  
S. J. Klippenstein ◽  
L. B. Harding ◽  
B. Ruscic ◽  
R. Sivaramakrishnan ◽  
N. K. Srinivasan ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Transition State ◽  
Shock Tube ◽  
Ab Initio ◽  
Transition State Theory ◽  
State Theory ◽  
Reflected Shock

A Quantum Chemical and Classical Transition State Theory Explanation of Negative Activation Energies in OH Addition To Substituted Ethenes

2000 ◽  
Vol 122 (15) ◽  
pp. 3715-3720 ◽  
Author(s):  
J. Raúl Alvarez-Idaboy ◽  
Nelaine Mora-Diez ◽  
Annik Vivier-Bunge
Keyword(s):  
Transition State ◽  
Quantum Chemical ◽  
Transition State Theory ◽  
Activation Energies ◽  
State Theory ◽  
Classical Transition

A combined quantum chemical and transition state theory study of the C2H+2+CH4 reaction dynamics

1996 ◽  
Vol 104 (14) ◽  
pp. 5437-5445 ◽  
Author(s):  
Stephen J. Klippenstein
Keyword(s):  
Transition State ◽  
Quantum Chemical ◽  
Transition State Theory ◽  
Reaction Dynamics ◽  
State Theory

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 shock tube study of the reaction NH2 + CH4 ? NH3 + CH3 and comparison with transition state theory

2003 ◽  
Vol 35 (7) ◽  
pp. 304-309 ◽  
Author(s):  
Soonho Song ◽  
David M. Golden ◽  
Ronald K. Hanson ◽  
Craig T. Bowman ◽  
Juan P. Senosiain ◽  
...  
Keyword(s):  
Transition State ◽  
Shock Tube ◽  
Transition State Theory ◽  
State Theory ◽  
Tube Study

Reaction Rate Constant of CH2O + H = HCO + H2 Revisited: A Combined Study of Direct Shock Tube Measurement and Transition State Theory Calculation

2014 ◽  
Vol 118 (44) ◽  
pp. 10201-10209 ◽  
Author(s):  
Shengkai Wang ◽  
Enoch E. Dames ◽  
David F. Davidson ◽  
Ronald K. Hanson
Keyword(s):  
Transition State ◽  
Shock Tube ◽  
Rate Constant ◽  
Transition State Theory ◽  
Reaction Rate ◽  
Reaction Rate Constant ◽  
State Theory ◽  
Theory Calculation
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