Self-consistent time-dependent, Hartree-Fock calculation for a reactive molecular collision

We report the first calculations on a molecular collision system using a fully self-consistent time-dependent Hartree-Fock (TDHF) method. The nuclear motion is treated classically with the forces determined by the time propagating electronic charge density. The electronic state is generated using a finite-difference TDHF calculation. We present results including a typical reactive trajectory, a corresponding time evolution of the electronic energy, and density plots of the molecular wave function evolving through the collision.