U.S.-Brazil Cooperative Research: Theoretical Studies of the Electronic Structure of Molecules

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This award supports cooperative research in theoretical molecular chemistry to be conducted by William Lester of the University of California at Berkeley and Carlton Taft of CBPF, the Brazilian Center for Physics Research in Rio de Janeiro. The work will involve theoretical studies of the electronic structure, bonding and other properties of molecules. Systems will be selected from two classes of molecules that are the focus of much current research. These are van der Waals complexes and metallic clusters. The UC Berkeley group has pioneered the development of the quantum Monte Carlo method and has considerable experience with both ab initio and multiconfiguration Hartree-Fock (HF) calculations as well as configuration interaction methods for small and modest-size systems. The Brazilian group focuses typically on larger systems using multiple scattering (x- rays), Hartree-Fock and generalized valence-bond methods. The respective experience and expertise of each group clearly complements the other. The collaboration will provide a mutually beneficial research experience for both groups.