A Quasiclassical Trajectory Study of Collisional Energy Transfer and Dissociation in He + H2(v,j) Using a New Potential Energy Surface†

2006 ◽  
Vol 110 (2) ◽  
pp. 422-428 ◽  
Author(s):  
M. E. Mandy ◽  
G. J. McNamara
Keyword(s):  
Energy Transfer ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Collisional Energy ◽  
Collisional Energy Transfer

Rovibrational energy transfer in the He-C3 collision: Potential energy surface and bound states

2014 ◽  
Vol 140 (8) ◽  
pp. 084316 ◽  
Author(s):  
Otoniel Denis-Alpizar ◽  
Thierry Stoecklin ◽  
Philippe Halvick
Keyword(s):  
Energy Transfer ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Bound States ◽  
Energy Surface

Interaction forces and energy transfer dynamics of LiH (1gE+) and helium atoms. I. The ab initio evaluation of the lowest potential energy surface

1997 ◽  
Vol 215 (2) ◽  
pp. 227-238 ◽  
Author(s):  
F.A. Gianturco ◽  
Sanjay Kumar ◽  
Shashi K. Pathak ◽  
M. Raimondi ◽  
M. Sironi ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Interaction Forces ◽  
Helium Atoms

Simplified Representation of Multichannel Thermal Unimolecular Reactions. II. Refined Parametrization of Formaldehyde Dissociation

2020 ◽  
Vol 234 (7-9) ◽  
pp. 1359-1369 ◽  
Author(s):  
Anatoli I. Maergoiz ◽  
Jürgen Troe ◽  
Vladimir Ushakov
Keyword(s):  
Energy Transfer ◽  
Energy Surface ◽  
Branching Fractions ◽  
Classical Trajectory ◽  
Collisional Energy ◽  
Trajectory Calculations ◽  
The Difference ◽  
Threshold Energies ◽  
Atom Dynamics ◽  
Collisional Energy Transfer

AbstractSimplified representations of branching fractions for thermal unimolecular two-channel reactions are discussed. The dissociation of formaldehyde serves as an illustrative example. Quantum-corrected classical trajectory calculations on an ab initio potential energy surface are combined with master equation calculations for collisional energy transfer. The treatment accounts for roaming atom dynamics. The dependence of the channel branching fractions on the bath gas pressure and temperature, on the collision efficiencies, and on the difference of channel threshold energies, are explored. It is discussed to what extent the derived simplified representations of channel branching fractions can be generalized.

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