Electronic Structure of Semiconductor and Heavy Main Group Clusters

在这个项目中，理论和计算物理 化学系化学课程，Balasubramanian 将对半导体进行大规模计算 集群 这些计算将研究能量和 这些集群的结构。 多配置自洽场，其次是 组态相互作用和相对论组态 提出了重混合气体的相互作用计算方法 含有镓，砷，铟， 锑、锡、铅和铋原子。 能源分离 低电子态，几何，电离 势，电子亲和势和结合能将是 作为集群大小的函数进行研究。

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.