ELECTRONIC STATES AT SOLID SURFACES AND DYNAMICS OF ELECTRON TRANSFER

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We prepared several types of electronic state calculations such as MO, pseudo-potential, LCAO, and CI methods, for investigating electronic states at solid surfaces with particular attention for practical applications to dynamical processes related to electron transfer. Although we still have many points to be considered further, we applied those codes to simplified version for the following systems : 1) For PF_3/Ni (l11), we look at the effect of Berry phase in PSD and the rotational states of 2 PP_3 molecules located at the next neighbor distance of Ni(111)surface. We found an extremely small barrier height of rotation, which indicates that the potential height is mostly due to the substrate Ni. We calculated separately the Ni clusters, which show nearly degenerate total-spin states and found difficulty of determining the ground state. To clarify this point we are now making the CI calculations. 2)We made the pseudo-potential calculations on the H_2/Al with a fixed (parallel) geometry as a function of H_2-surface distance to deal with the dynamical processes, such as sorption and dissociation. We found 2 potential minima corresponding to the molecular adsorption and dissociative chemisorption. We are now to obtain the full potential curves by removing the constraints of molecular geometry. 3)As an application of the method of time evolution, we made numerical calculations of atoms and ions with 2 electrons and obtained good agreement to experimental results. Also we developed numerical method of obtaining the dielectric functions of mesoscopic systems. 4)To study effects of electric current in molecule manipulations with STM tip, we formulated the inelastically scattered component of the current leaving intramolecular vibrations behind. We showed that our formulation explain experimental results qualitatively with using electronic states obtained by t.he LCAO method.