Cl+HD reaction dynamics from quasiclassical trajectory calculation on a new ab initio potential energy surface

2001 ◽  
Vol 272 (1) ◽  
pp. 61-68 ◽  
Author(s):  
Changsheng Shen ◽  
Tao Wu ◽  
Guanzhi Ju ◽  
Wensheng Bian
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Reaction Dynamics ◽  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation

QUASICLASSICAL TRAJECTORY CALCULATION OF THE CHEMICAL REACTION Ba + HI

2009 ◽  
Vol 08 (05) ◽  
pp. 827-835 ◽  
Author(s):  
LI YAO ◽  
YONGLU LIU ◽  
HAIYANG ZHONG ◽  
WANGHE CAO
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Section ◽  
Reaction Cross Section ◽  
Energy Surface ◽  
Reaction Cross ◽  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation ◽  
Rotational Distribution ◽  
Good Agreement

This paper reports the results of quasiclassical trajectory calculation on extended London-Eyring-Polanyi-Sato potential energy surface for the reaction between Ba atom and HI . The rotational distribution, vibrational distribution, reaction cross section, and rotational alignment are all obtained and they are under detailed discussion for product BaI . The calculated results are in good agreement with the 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.

Quantum reaction dynamics of O(3P)+HCl on a new ab initio potential energy surface

2000 ◽  
Vol 113 (3) ◽  
pp. 1018-1026 ◽  
Author(s):  
Katsuyuki Nobusada ◽  
Hiroki Nakamura ◽  
Yongjing Lin ◽  
B. Ramachandran
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Reaction Dynamics ◽  
Quantum Reaction
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