scholarly journals Temperature Dependence of Collisional Energy Transfer in Highly Excited Aromatics Studied by Classical Trajectory Calculations

2000 ◽  
Vol 214 (8) ◽  
Author(s):  
U. Grigoleit ◽  
T. Lenzer ◽  
K. Luther
Keyword(s):  
Temperature Dependence ◽  
Gas Phase ◽  
Large Scale ◽  
Classical Trajectory ◽  
Collisional Relaxation ◽  
Vibrationally Excited ◽  
Aromatic Molecules ◽  
Collisional Energy ◽  
Trajectory Calculations ◽  
Collisional Energy Transfer

The temperature dependence of the gas-phase collisional relaxation of highly vibrationally excited aromatic molecules has been studied using large scale classical trajectory calculations. The investigations have focused on azulene collisions with different colliders (He, Ar and N

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 Temperature Dependence of Collisional Deactivation of Highly Vibrationally Excited Biphenylene

2000 ◽  
Vol 214 (6) ◽  
Author(s):  
N. Fay ◽  
K. Luther
Keyword(s):  
Energy Transfer ◽  
Temperature Dependence ◽  
Vibrational Energy ◽  
Vibrationally Excited ◽  
Collisional Energy ◽  
Collisional Energy Transfer

Collisional energy transfer between highly vibrationally excited biphenylene and a variety of mono- and polyatomic bath gases has been measured at temperatures between 333 and 523 K. Biphenylene molecules were initially prepared with an additional vibrational energy of 28490 cm

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