Electron in molecule

This section deals with the simplest possible model of the electron cloud in a di-atomic molecule: a classical electron moving in 1-D in the two screened potential wells due to the two nuclei and their electrons. The latter are modeled by two Gaussian wells. See: potential.c.

The codes

electron.c

electron_leapfrog.c

electron_RK4.c

implement a solution of Newton equation for this problem within RK2 (Mid-Point), leapfrog and RK4 approaches. Plot trajectories and energy versus time to understand energy conservation in these schemes.

The program scan.c will help you understand a phase space portrait of the solution.