Abstract
Abstract : A systematic technique for obtaining physical reasonable models of gas-surface interaction potentials was employed. A general computer model has been developed to provide realistic, interaction potentials for chemical reactions of gas species on a variety of surface structures. In order to better understand the model interaction potentials a computer program was developed to help probe and characterize the potential energy hypersurfaces. This enabled critical configurations such as equilibrium geometries and saddle points to be located; the program also provided minimum energy pathways for reactions occurring on the metal surfaces. Classical trajectory studies were carried out for models of direct chemical reaction of gas phase species with surfaces and for atomic recombination reactions occurring on the surfaces. The atomic recombination studies dealt with hydrogen and nitrogen atom recombination on Fe and Ta surfaces. These studies showed that the heat inputed into the surface from the atomic recombination reaction can be a significant fraction of the total energy of the heat release of the process. (Author)
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