Three dimensional quantum mechanical studies of D+H2→HD+H reactive scattering. III. On the ab initio potential energy surface

1980 ◽  
Vol 72 (1) ◽  
pp. 621-629 ◽  
Author(s):  
Y. Y. Yung ◽  
B. H. Choi ◽  
K. T. Tang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Three Dimensional ◽  
Quantum Mechanical ◽  
Reactive Scattering ◽  
Mechanical Studies

Quantum-Mechanical Study of the Collision Dynamics of O2(3Σg−) + O2(3Σg−) on a New ab Initio Potential Energy Surface†

2009 ◽  
Vol 113 (52) ◽  
pp. 14952-14960 ◽  
Author(s):  
Jesús Pérez-Ríos ◽  
Massimiliano Bartolomei ◽  
José Campos-Martínez ◽  
Marta I. Hernández ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Quantum Mechanical ◽  
Collision Dynamics ◽  
Mechanical Study ◽  
Quantum Mechanical Study

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.

Converged three‐dimensional quantum mechanical reaction probabilities for the F+H2 reaction on a potential energy surface with realistic entrance and exit channels and comparisons to results for three other surfaces

1991 ◽  
Vol 94 (11) ◽  
pp. 7150-7158 ◽  
Author(s):  
Gillian C. Lynch ◽  
Philippe Halvick ◽  
Meishan Zhao ◽  
Donald G. Truhlar ◽  
Chin‐hui Yu ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Three Dimensional ◽  
Quantum Mechanical

A three-dimensional potential energy surface for He+Cl2 (B 3Π0u+): Ab initio calculations and a multiproperty fit

1999 ◽  
Vol 111 (3) ◽  
pp. 997-1007 ◽  
Author(s):  
Jason Williams ◽  
Andreas Rohrbacher ◽  
Jeonghee Seong ◽  
Neelan Marianayagam ◽  
Kenneth C. Janda ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Energy Surface ◽  
Three Dimensional

scholarly journals Three-dimensional ab initio potential energy surface for He–O2

2000 ◽  
Vol 113 (21) ◽  
pp. 9562-9566 ◽  
Author(s):  
Gerrit C. Groenenboom ◽  
Izabela M. Struniewicz
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Three Dimensional
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