Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã A2′) state of HO2

2010 ◽  
Vol 133 (14) ◽  
pp. 144306 ◽  
Author(s):  
Anyang Li ◽  
Daiqian Xie ◽  
Richard Dawes ◽  
Ahren W. Jasper ◽  
Jianyi Ma ◽  
...  
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Reaction Dynamics

scholarly journals Low temperature reaction dynamics for CH3OH + OH collisions on a new full dimensional potential energy surface

2018 ◽  
Vol 20 (40) ◽  
pp. 25951-25958 ◽  
Author(s):  
Octavio Roncero ◽  
Alexandre Zanchet ◽  
Alfredo Aguado
Keyword(s):  
Low Temperature ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Low Temperatures ◽  
Organic Molecules ◽  
Energy Surface ◽  
Reaction Dynamics ◽  
Buffer Gas ◽  
Temperature Reaction ◽  
Formation Of Complexes

Is the rise of the rate constant measured in laval expansion experiments of OH with organic molecules at low temperatures due to the reaction between the reactants or due to the formation of complexes with the buffer gas?

Dynamics and kinetics of the OH + HO2 → H2O + O2 (1Δg) reaction on a global full-dimensional singlet-state potential energy surface

2020 ◽  
Vol 22 (45) ◽  
pp. 26330-26339
Author(s):  
Xiaoxiao Lu ◽  
Bina Fu ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Singlet State ◽  
Reaction Dynamics ◽  
State Potential ◽  
Kinetics Of

The reaction dynamics and kinetics of OH + HO2 → H2O + O2 on the singlet state were revealed by theory, based on an accurate full-dimensional PES.

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