Electronic Structure of Semiconductor and Heavy Main Group Clusters

在化学部理论和计算物理化学计划的这个项目中，巴拉苏布拉曼尼亚将对半导体团簇进行大规模计算。这些计算将研究这些星系团的能量和结构。对含镓、砷、铟、锑、锡、铅和铋原子的重混合半导体团簇，提出了多组态自洽场、组态相互作用和相对论组态相互作用计算方法。低能电子态的能量分离、几何构型、电离势、电子亲和能和结合能将作为团簇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.