scholarly journals The dynamics of the hydrogen exchange reaction at 2.20 eV collision energy: Comparison of experimental and theoretical differential cross sections

1999 ◽  
Vol 110 (20) ◽  
pp. 9971-9981 ◽  
Author(s):  
E. Wrede ◽  
L. Schnieder ◽  
K. H. Welge ◽  
F. J. Aoiz ◽  
L. Bañares ◽  
...  
Keyword(s):  
Exchange Reaction ◽  
Cross Sections ◽  
Differential Cross ◽  
Hydrogen Exchange ◽  
Collision Energy ◽  
Differential Cross Sections

A STATE-TO-STATE QUANTUM DYNAMICAL STUDY OF THE H + HBr REACTION

2008 ◽  
Vol 07 (04) ◽  
pp. 777-791 ◽  
Author(s):  
BINA FU ◽  
YONG ZHOU ◽  
DONG H. ZHANG
Keyword(s):  
Differential Cross Section ◽  
Cross Section ◽  
Cross Sections ◽  
Differential Cross ◽  
Collision Energy ◽  
Differential Cross Sections ◽  
Exchange Processes ◽  
Abstraction Reaction ◽  
Constraint Model ◽  
Rovibrational State

The time-dependent wave packet method was used to calculate the state-to-state differential cross sections for abstraction and exchange processes in the title reaction on the Kurosaki–Takayanagi potential energy surface [Kurosaki Y, Takayanagi T, J Chem Phys119:7838, 2003], with the reactant HBr initially in the ground rovibrational state. It is found that the trend in the product distributions is similar for abstraction and exchange processes, but the differential cross sections are very different. For the exchange reaction, the product is mainly scattered in the backward hemisphere for collision energy up to 2.0 eV, although forward scattering gradually shows up in high collision energies. While for abstraction reaction, the differential cross section changes substantially with the collision energy, moving from predominantly backward peaked at low collision energy to predominantly forward peaked at high collision energy. The rovibrational state resolved differential cross section at collision energy of 2.0 eV exhibits two peaks for the abstraction reaction, one is around the angle of 50°, and the other at 0°. It is found that the peaks around 50°, are below the corresponding maximum j' lines provided by the kinematic constraint model, while the forward-scattered peaks straddle both sides of the kinematic limit, and are likely contributed from both the direct and the migratory reaction mechanisms as proposed by Zare and coworkers.

Assessment of the Accuracy of the Quasiclassical Trajectories Approximation at a Low Collision Energy for the He — N2 System

1987 ◽  
Vol 42 (7) ◽  
pp. 731-734 ◽  
Author(s):  
Aristophanes Metropoulos
Keyword(s):  
Energy Transfer ◽  
Cross Sections ◽  
Differential Cross ◽  
Collision Energy ◽  
Rotational Energy ◽  
Quasiclassical Approximation ◽  
Differential Cross Sections ◽  
Close Coupling ◽  
Rotational Energy Transfer ◽  
Quasiclassical Trajectories

We have computed rotational energy transfer differential and state-to-state integral quasiclassical cross sections for the He - N2 system at 27.3 meV. By comparing these differential cross sections to close coupling ones, the accuracy of the quasiclassical approximation at such a low collision energy has been assessed as satisfactory.

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