The CH(X2Π) + H2O Reaction: Two Transition State Kinetics

2021 ◽  
Author(s):  
Than Lam Nguyen ◽  
Jozef Peeters
Keyword(s):  
Water Vapor ◽  
Transition State ◽  
Ground State ◽  
Transition State Theory ◽  
State Theory ◽  
Coupled Cluster ◽  
Two Dimensional ◽  
Classical Transition ◽  
High Level

The reaction of ground state methylidyne (CH) with water vapor (H2O) is theoretically re-investigated using high-level coupled cluster computations in combination with semi-classical transition state theory (SCTST) and two-dimensional master...

On the Calculation of Transition State Activity Coefficient and Solvent Effects on Chemical Reactions

1998 ◽  
Vol 63 (12) ◽  
pp. 1969-1976 ◽  
Author(s):  
Alvaro Domínguez ◽  
Rafael Jimenez ◽  
Pilar López-Cornejo ◽  
Pilar Pérez ◽  
Francisco Sánchez
Keyword(s):  
Activity Coefficient ◽  
Transition State ◽  
Chemical Reactions ◽  
Solvent Effects ◽  
Transition State Theory ◽  
Reaction Medium ◽  
State Theory ◽  
Precursor Complex ◽  
State Activity ◽  
Classical Transition

Solvent effects, when the classical transition state theory (TST) holds, can be interpreted following the Brønsted equation. However, when calculating the activity coefficient of the transition state, γ# it is important to take into account that this coefficient is different from that of the precursor complex, γPC. The activity coefficient of the latter is, in fact, that calculated in classical treatments of salt and solvent effects. In this paper it is shown how the quotients γ#/γPC change when the reaction medium changes. Therefore, the conclusions taken on the basis of classical treatments may be erroneous.

scholarly journals Catalysis and tunnelling in the unimolecular decay of Criegee intermediates

2018 ◽  
Vol 20 (39) ◽  
pp. 25224-25234 ◽  
Author(s):  
Timothy A. H. Burd ◽  
Xiao Shan ◽  
David C. Clary
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Atmospheric Reactions ◽  
Criegee Intermediates ◽  
Classical Transition

Semi-classical Transition State theory can be applied to catalysed atmospheric reactions, but reaction mode anharmonicity must be treated carefully.

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