Dr. Metiu is supported by the Physical Chemistry Program to work on the development of theoretical methods to compute the rate coefficients of some of the most basic thermal processes in surface science: diffusion of hydrogen on a metal surface and the desorption of hydrogen on a metal surface and the desorption of alkali from metal surfaces. These are prototypes of two of the most common chemical processes: proton transfer over and through a barrier and a curve crossing from an ionic neutral state. They are both induced by the thermal fluctuations on the surface and are thus simple examples of reactions taking place in a condensed medium. In addition, Dr. Metiu and his students plan to work on the photodissociation of CH3I. A quantitative connection between the dynamics on the upper states and the spectroscopic signals given by the decomposing molecule will be established. This research program will be assisted by the acquistion of a new computer workstation that will strongly enhance the computational power available to support this program. By acquiring the new workstation, Dr. Metiu's group will accelerate appreciably the turn around time for the computed results and will have good access to the NSF-supported supercomputer centers. This additional hardware is provided under NSF initiative to support Computational Science and Engineering.
