Titlebook: Dynamics of Gas-Surface Interactions; Atomic-level Underst Ricardo Díez Muiño,Heriberto Fabio Busnengo Book 2013 Springer-Verlag Berlin Hei

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Dalia Ben-Galim,Richenda Gambles-hole pair excitations. Molecular dynamics simulations based on time-dependent density functional theory for the electrons and Ehrenfest dynamics for the nuclei both yield the amount of energy transferred into electronic excitations and help to unravel the particular mechanisms of electronic energy

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ronic excitations, keeping the accuracy of a multidimensional ab-initio potential energy surface for describing the gas/metal interaction. In this chapter, we review some recent advances in the subject and will present a theoretical framework recently developed that allows to evaluate within a full

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https://doi.org/10.1007/978-3-642-32955-5adiabatic molecular dynamics; chemical processes at surfaces; dissociation dynamics; elementary reactiv

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Supersonic Molecular Beams Studies of Surfaces,ey are therefore employed for state resolved studies of the adsorption dynamics and of chemical reactions. Most recent developments regard the possibility to select the adsorption state as well as to affect chemical reactions by the rotational alignment of the reactants and to improve the quality of

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Thermal Energy Atomic and Molecular Beam Diffraction from Solid Surfaces,summarize recent H. diffraction experiments and calculations based on ab initio determined six–dimensional PESs performed on several single–crystal metal surfaces. The general trends observed in experiment are discussed, as well as the validity of the approximations usually employed in the calculati