Theoretical Study of Charge Transfer between a Metal Surface and a Hydrogen Atom in the Excited <i>p</i>-State

Some features of the charge transfer between ions and the metal surface, which are due to its atomic structure, were numerically investigated. The simulation was based on a three-dimensional implementation of the wave packet propagation method. The studied system consisted 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 a model static problem, it was shown that electron exchange is more efficient when the symmetry axis of the p-orbital was oriented perpendicular to the Al surface, rather than parallel. Also, analysis of the obtained data showed that the time dependence of the atomic population function has an exponential decay. The solution of the “dynamic” problem showed that for an excited hydrogen atom moving along the metal surface, the electron exchange does not depend on the orientation of the p-orbital symmetry axis with respect to the direction of motion of the atom. The study of the dynamics of the charge transfer with a metal surface made it possible to observe for p-orbitals, the symmetry axis of which was directed parallel to the metal surface, the separation of the electron density passing to the surface into two parts, which diverge relative to the p-orbital symmetry plane.