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Chemisorption of molecules on solid surfaces, the development of a general formalism, and specific applications to the hydrogen-titanium system were studied. For H2 on Ti, the goal is a determination of the energetics of adsorption and molecular dissociation as a function of surface site and a general description of bonding in the surface region including the response of the lattice to the absorbate. (FS).

The goal of this study is to gain a better understanding of metal-catalyzed reactions by examining in detail the dynamics of molecule-metal interactions. Much effort has been focused on treating the molecule quantum mechanically when necessary, and including the effects of finite surface temperature. Recently developed time-dependent quantum techniques have been used to compute the dissociative sticking probability of H[sub 2], HD, and D[sub 2] on Cu and Ni surfaces. All molecular degrees of freedom can now be included either quantum mechanically or classically. The dependence upon translational and internal molecular energy, the angle and site of surface impact, and the details of the molecule-metal interaction potential have been examined. Similar techniques have been used to study the Eley-Rideal mechanism for the recombinative desorption of adsorbed H and D atoms with gas-phase H and D atoms. Several useful methods for coupling gas particles to the thermal vibrations of the solid have been developed and used in studies of energy transfer and sticking. The trapping of H[sub 2] and other diatomics in weakly bound molecular precursors to dissociative adsorption is also of interest.

This book is a printed edition of the Special Issue "Surface Chemistry and Catalysis" that was published in Catalysts

The goal of this study is to gain a better understanding of metal- catalyzed reactions via a detailed examination of the dynamics of molecule-metal interactions. Much effort has focused on treating the molecule as quantum mechanically as possible, and including the effects of finite surface temperature. Recently developed time dependent quantum techniques have been used to compute the dissociative sticking probability of H2 on various metal surfaces. All molecular degrees of freedom are included either quantum mechanically or classically. The dependence upon translational and internal molecular energy, the angle and site of the surface impact, and the details of the molecule-metal interaction potential were examined. Similar techniques have been used to study the Eley-Rideal mechanism for the recombinative desorption of adsorbed H atoms with gas phase H atoms. Extremely accurate methods for coupling the molecule to the thermal vibrations of the solid have been developed. They are being used in a general study of sticking, as well as to examine the trapping of H2 and other diatomics in weakly bound molecular precursors to dissociative adsorption.

The goal of this study is to gain a better understanding of metal- catalyzed reactions via a detailed examination of the dynamics of molecule-metal interactions. Much effort has focused on treating the molecule as quantum mechanically as possible, and including the effects of finite surface temperature. Recently developed time dependent quantum techniques have been used to compute the dissociative sticking probability of H2 on various metal surfaces. All molecular degrees of freedom are included either quantum mechanically or classically. The dependence upon translational and internal molecular energy, the angle and site of the surface impact, and the details of the molecule-metal interaction potential were examined. Similar techniques have been used to study the Eley-Rideal mechanism for the recombinative desorption of adsorbed H atoms with gas phase H atoms. Extremely accurate methods for coupling the molecule to the thermal vibrations of the solid have been developed. They are being used in a general study of sticking, as well as to examine the trapping of H2 and other diatomics in weakly bound molecular precursors to dissociative adsorption.