Theoretical Study of Isomerization and Dissociation Transition States of C3H5O Radical Isomers: Ab Initio Characterization of the Critical Points and Statistical Transition-State Theory Modeling of the Dynamics

2011 ◽  
Vol 115 (9) ◽  
pp. 1701-1712 ◽  
Author(s):  
Benjamin FitzPatrick
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Critical Points ◽  
Transition State Theory ◽  
Theoretical Study ◽  
Transition States ◽  
State Theory

Recombination of methyl radicals: ab initio potential and transition-state theory calculations

1989 ◽  
Vol 93 (12) ◽  
pp. 4772-4779 ◽  
Author(s):  
Katherine Valenta Darvesh ◽  
Russell J. Boyd ◽  
Philip D. Pacey
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Transition State Theory ◽  
State Theory ◽  
Methyl Radicals

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.

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