In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Balasubramanian will carry out large-scale calculations on semiconductor clusters. These calculations will investigate the energy and structure of these clusters. Multi-configuration self-consistent field, followed by configuration interaction and relativistic configuration interaction calculations are proposed for heavy mixed semiconductor clusters containing gallium, arsenic,indium, antimony, tin, lead, and bismuth atoms. The energy separations of low-lying electronic states, geometries, ionization potentials, electron affinities, and binding energies will be investigated as a function of cluster size.
