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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 18:00 |
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Conference: Bucharest University Faculty of Physics 2002 Meeting
Section: Atomic and Molecular Physics; Astrophysics
Title:
Simulation Of H–H2 Collision Based On Molecular Dynamics
Authors:
Marin-Alin Elena, Mircea Bercu
Affiliation:
University of Bucharest, Faculty of Physics, P.O. Box – MG-11, 76900, Magurele, Romania
E-mail
Keywords:
Abstract:
The theoretical investigation is related to the simulation of the H-H, H-H2 and H-HD collisions. The calculations are based on molecular dynamic principles. An original code has been developed for computing the trajectories in a three bodies system by using adapted potentials of H-H and of H-H2 interaction. The conditions for molecular dissociation as a result of collision parameters were studied. The replacement of Deuterium from HD molecule by the incoming H projectile and the corresponding trajectories have been treated by numerical calculation related to the motion of atoms. The stretching frequency of H2 molecule was obtained from the time dependence of the inter-atomic distance. A good agreement between theoretical results and experimental data was found. The corresponding parameters of the successful potential were compared with those resulted from the collision experiments. The meta-stable molecular states of the H3 group were investigated versus the energy of the incoming atom.
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