Theoretical Study of the Metal Oxidation Reaction Ti + O2→ TiO + O:  Ab Initio Calculation of the Potential Energy Surface and Classical Trajectory Analysis

2002 ◽  
Vol 106 (17) ◽  
pp. 4350-4357 ◽  
Author(s):  
Hideo Sakurai ◽  
Shigeki Kato
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Oxidation Reaction ◽  
Trajectory Analysis ◽  
Energy Surface ◽  
Theoretical Study ◽  
Classical Trajectory ◽  
Metal Oxidation

Quasi-Classical Trajectory Study of the HO + CO → H + CO2Reaction on a New ab Initio Based Potential Energy Surface

2012 ◽  
Vol 116 (21) ◽  
pp. 5057-5067 ◽  
Author(s):  
Jun Li ◽  
Changjian Xie ◽  
Jianyi Ma ◽  
Yimin Wang ◽  
Richard Dawes ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Classical Trajectory

Distribution of reaction products (theory). VII. D+ + H2 → DH + H+ using an ab initio potential-energy surface

1969 ◽  
Vol 47 (21) ◽  
pp. 4097-4099 ◽  
Author(s):  
I. G. Csizmadia ◽  
J. C. Polanyi ◽  
A. C. Roach ◽  
W. H. Wong
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Three Dimensional ◽  
Classical Trajectory ◽  
Reaction Products ◽  
Trajectory Calculation

A three-dimensional classical trajectory calculation has been made of the dynamics of the reaction D+ + H2 → DH + H+. In contrast to earlier trajectory studies the potential-energy surface was obtained ab initio, consequently the results have predictive interest.

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