Quasi-Classical Trajectory Study of the F + D2 .fwdarw. DF + D Reaction on a New ab Initio Potential Energy Surface. Comparison with Molecular Beam Experimental Results

1994 ◽  
Vol 98 (42) ◽  
pp. 10665-10670 ◽  
Author(s):  
F. J. Aoiz ◽  
L. Banares ◽  
V. J. Herrero ◽  
V. Saez Rabanos ◽  
K. Stark ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Molecular Beam ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Experimental Results ◽  
Surface Comparison

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

Collisional excitation of CH(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

2015 ◽  
Vol 17 (33) ◽  
pp. 21583-21593 ◽  
Author(s):  
Sarantos Marinakis ◽  
Indigo Lily Dean ◽  
Jacek Kłos ◽  
François Lique
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Experimental Results ◽  
Collisional Excitation ◽  
Energy Surfaces

We present a new CH(X)–He potential energy surface which is able to reproduce all the available experimental results.

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.

scholarly journals Quasi-classical trajectory study of the reaction H′ + HS on a new ab initio potential energy surface H2S (3A″)

2013 ◽  
Vol 125 (5) ◽  
pp. 1237-1245 ◽  
Author(s):  
JINGHAN ZOU ◽  
SHUHUI YIN ◽  
DAN WU ◽  
MINGXING GUO ◽  
XUESONG XU ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Classical Trajectory
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