Accounting for the dependence of P(E′,E) on the maximum impact parameter in classical trajectory calculations: Application to the H2O–H2O collisional relaxation

2007 ◽  
Vol 127 (15) ◽  
pp. 154305 ◽  
Author(s):  
Raúl A. Bustos-Marún ◽  
Eduardo A. Coronado ◽  
Juan C. Ferrero
Keyword(s):  
Impact Parameter ◽  
Classical Trajectory ◽  
Collisional Relaxation ◽  
Trajectory Calculations

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

Convergence Properties of Quasiclassical Trajectory Calculations on Dynamics of Autoionization Event in He(23S)-D2 Penning Ionization

1997 ◽  
Vol 62 (2) ◽  
pp. 154-171 ◽  
Author(s):  
Jan Vojtík ◽  
Richard Kotal
Keyword(s):  
Branching Ratios ◽  
Classical Trajectory ◽  
Vibrational States ◽  
Penning Ionization ◽  
Trajectory Calculations ◽  
Quantum Mechanical Treatment ◽  
Total Ionization ◽  
Vibrational Levels ◽  
Degree Of Convergence ◽  
Product Branching

An analysis of the degree of convergence of theoretical pictures of the dynamics of the autoionization event He(23S)-D2(v" = 0) -> [He...D2+(v')] + e is presented for a number of batches of Monte Carlo calculations differing in the number of the trajectories run. The treatment of the dynamics consists in 2D classical trajectory calculations based on static characteristics which include a quantum mechanical treatment of the perturbed D2(v" = 0) and D2+(v') vibrational motion. The vibrational populations are dynamical averages over the local widths of the He(23S)-D2(v" = 0) state with respect to autoionization to D2+(...He) in its v'th vibrational level and the Penning electron energies are related to the local differences between the energies of the corresponding perturbed D2(v" = 0)(...He*) and D2+(v')(...He) vibrational states. Special attention is paid to the connection between the requirements on the degree of convergence of the classical trajectory picture of the event and the purpose of the calculations. Information is obtained regarding a scale of the trajectory calculations required for physically sensible applications of the model to an interpretation of different type of experiments on the system: total ionization cross section measurements, Penning ionization electron spectra, subsequent 3D classical trajectory calculations of branching ratios of the products of the postionization collision process, and interpretation of electron ion coincidence measurements of the product branching ratios for individual vibrational levels of the nascent Penning ion.

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