Jimmie Doll of Brown University and David Freeman of University of Rhode Island are supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies of the dynamics of many body systems with specific applications to hydrogen in the near surface region of metals and metallic clusters. They seek to provide a theoretical interpretation of recently obtained depth-dependent experimental data on the spectroscopy and transport of hydrogen in metals. Using a combination of conventional classical molecular dynamics, diffusion Monte Carlo, protonic band calculations, and quantum transition state methods, they will obtain theoretical insights into these experimental observations. Hydrogen storage in metals and hydrogen embrittlement are important technological problems. The fundamental work of Doll and Freeman has a very good probability of providing significant theoretical insights into these phenomena.
