scholarly journals Quasiclassical trajectory calculations of collisional energy transfer in propane systems: Multiple direct-encounter hard-sphere model

2002 ◽  
Vol 4 (4) ◽  
pp. 577-585 ◽  
Author(s):  
Apichart Linhananta ◽  
Kieran F. Lim
Keyword(s):  
Energy Transfer ◽  
Hard Sphere ◽  
Hard Sphere Model ◽  
Sphere Model ◽  
Collisional Energy ◽  
Trajectory Calculations ◽  
Direct Encounter ◽  
Collisional Energy Transfer

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.

scholarly journals A Hard Sphere Model for Bimolecular Recombination of Heavy Ions

2021 ◽  
Author(s):  
V. M. Azriel’ ◽  
V. M. Akimov ◽  
E. V. Ermolova ◽  
D. B. Kabanov ◽  
L. I. Kolesnikova ◽  
...  
Keyword(s):  
Heavy Ions ◽  
Hard Sphere ◽  
Collision Energy ◽  
Rare Gas ◽  
Hard Sphere Model ◽  
Sphere Model ◽  
Trajectory Calculations ◽  
Bimolecular Recombination ◽  
Sphere Approximation

Abstract We propose a hard sphere model of bimolecular recombination RM+ + X– → MX + R, where M+ is an alkali ion, X– is a halide ion, and R is a neutral rare gas or mercury atom. Calculations are carried out for M+ = Cs+, X– = Br–, R = Ar, Kr, Xe, Hg, for collision energies in the range from 1 to 10 eV, and for distributions of the RM+ complex internal energy corresponding to temperatures of 500, 1000, and 2000 K. The excitation functions and opacity functions of bimolecular recombination in the hard sphere approximation are found, and the classification of the collisions according to the sequences of pairwise encounters of the particles is considered. In more than half of all the cases, recombination occurs due to a single impact of the Br– ion with the R atom. For the recombination XeCs+ + Br–, the hard sphere model enables one to reproduce the most important characteristics of the collision energy dependence of the recombination probability obtained within the framework of quasiclassical trajectory calculations.

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