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Accueil > Publications > Recherche par années > Années 1990 > 1994

Grivet, JP

Collinear h+h-h reaction - computer-simulation of quasi-classical trajectories

American Journal of Physics 62 (11) 1014-1020

par Administrateur - publié le

Abstract :

An undergraduate computer project, suitable for a computational physics or applied numerical analysis course, is presented. The equations of motion for the three H atoms of the collinear H+H-H system are set up in the Hamiltonian formalism. They are then solved numerically, using the analytical Porter-Karplus potential energy function and the Runge-Kutta algorithm. The program is used to illustrate several types of motion : nonlinear oscillations of the H-2 molecule, atom-molecule inelastic collisions, reactive collisions. Results are displayed either as internuclear distances versus time or as the motion of a point in configuration space.