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 H2 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.
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