Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution−Electron Transfer Branching Ratio in CH2O•-+ CH3Cl

2004 ◽  
Vol 108 (40) ◽  
pp. 8526-8532 ◽  
Author(s):  
Jie Li ◽  
Xiaosong Li ◽  
Sason Shaik ◽  
H. Bernhard Schlegel
Keyword(s):  
Electron Transfer ◽  
Transition State ◽  
Ab Initio ◽  
Branching Ratio ◽  
Classical Trajectory ◽  
Trajectory Calculations ◽  
Single Transition

scholarly journals Ab initio and transition state theory study of the OH + HO2 → H2O + O2(3Σg−)/O2(1Δg) reactions: yield and role of O2(1Δg) in H2O2 decomposition and in combustion of H2

2018 ◽  
Vol 20 (6) ◽  
pp. 4478-4489 ◽  
Author(s):  
M. Monge-Palacios ◽  
S. Mani Sarathy
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Rate Constants ◽  
Transition State Theory ◽  
Initial Conditions ◽  
Branching Ratio ◽  
State Theory ◽  
H2o2 Decomposition ◽  
P Rate

Rate constants for the reactions OH + HO2 → H2O + O2(3Σg−)/O2(1Δg) have been calculated. The branching ratio to O2(1Δg) is small, and thus particular initial conditions are needed for O2(1Δg) to play a role in combustion.

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