Electronic Structure of Semiconductor and Heavy Main Group Clusters

化学系的理论和计算化学计划正在支持亚利桑那州立大学的Krishnan Balasubramanian博士关于III-V族半导体团簇和非常重的主族团簇的电子结构的研究，以及溴或氯与砷化镓反应的势能面的研究。这项工作采用了相对论完全活动空间多组态自洽场计算，然后是多参考组态和相对论组态相互作用计算。对较重元素的计算研究，包括一些对半导体工业非常重要的元素，需要使用相对论量子力学。这项研究涉及到这样的研究，使用非常高的水平，计算密集的处理。所研究的反应是参与砷化镓半导体卤素刻蚀的反应。

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.