Electronic Structure of Semiconductor and Heavy Main Group Clusters

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The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting research by Dr. Krishnan Balasubramanian of Arizona State University on the electronic structure of Group III-V semiconductor clusters and very heavy main group clusters, and also on the potential energy surfaces for the reaction of bromine or chlorine with gallium arsenides. The work employs relativistic complete active space multi- configuration self-consistent field calculations followed by multi-reference configuration and relativistic configuration interaction calculations. %%% Computational studies of the heavier elements, including some of great importance to the semiconductor industry, require the use of relativistic quantum mechanics. This research involves such studies, using a very high level, computationally intensive treatment. The reactions studied are those which take part in the halogen etching of gallium arsenide semi- conductors.