Theoretical Study of the Electron Exchange between a Metal Surface and a Hydrogen Atom in the Excited p State

Some features of the electron exchange between ions and a metal surface, which are due to its atomic structure, are numerically investigated. Simulation is based on three-dimensional implementation of the wave-packet propagation method. The studied system consists of an Al(110) metal surface and an excited hydrogen atom with an electron in the p state, which does not have spherical symmetry. When considering the static model problem, it is shown that the electron exchange is more efficient if the symmetry axis of the p orbital is oriented perpendicular to the metal surface rather than if it is parallel to it. Also, analysis of the obtained data shows that the time dependence of the atomic energy level population has an exponential dip. Consideration of the "dynamic" problem showed that, for an excited hydrogen atom moving along a metal surface, the electron exchange does not depend on the p-orbital orientation with respect to the direction of atom motion. For the p orbitals, the symmetry axes of which are directed parallel to the metal surface, the study of the dynamics of electron-charge transfer with the metal surface makes it possible to observe separation of the electron density passing to the surface into two parts, which diverge relative to the p-orbital symmetry plane.