Electron detachment of hydrogen anion in collisions with hydrogen molecule studied by surface hopping classical trajectory calculations

2017 ◽  
Vol 147 (23) ◽  
pp. 234301
Author(s):  
A. K. Belyaev ◽  
A. S. Tiukanov ◽  
A. I. Toropkin ◽  
O. V. Alexandrovich
Keyword(s):  
Hydrogen Molecule ◽  
Classical Trajectory ◽  
Electron Detachment ◽  
Surface Hopping ◽  
Trajectory Calculations

scholarly journals Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations

2015 ◽  
Vol 142 (10) ◽  
pp. 104307 ◽  
Author(s):  
Andrey K. Belyaev ◽  
Wolfgang Domcke ◽  
Caroline Lasser ◽  
Giulio Trigila
Keyword(s):  
Classical Trajectory ◽  
Nuclear Dynamics ◽  
Surface Hopping ◽  
Trajectory Calculations

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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