Electronic Structure of SemiConductor and Main Group Clusters and Compounds

加州大学戴维斯分校的Krishnan Balasubramanian受到理论和计算化学项目的支持，开发和应用相对论量子化学方法来研究主族、半导体和超重元素的簇。为了解释最近的实验发现，将对光谱、性质和反应性进行预测。此外，相对论量子动力学与计算势能面，包括自旋轨道耦合将被研究。用于半导体生产的金属有机化学气相沉积前体包括新型杂环分子。这些物种的实验研究将通过本研究提供的对其特性的洞察、解释和预测而得到帮助。此外，寿命很短的超重元素的化学性质，只能通过理论计算的指导与现有的经验数据相结合来理解。

Krishnan Balasubramanian of UC-Davis is supported by the Theoretical and Computational Chemistry Program to develop and apply relativistic quantum chemical methods to study the clusters of main group, semiconductor, and super-heavy elements. Spectra, properties, and reactivities will be predicted in order to interpret recent experimental findings. Also, relativistic quantum dynamics with computed potential energy surfaces that include spin-orbit coupling will be investigated.Precursors in metal-organic chemical vapor deposition used in semiconductor productioninclude novel heterocyclic molecules. Experimental studies of these species will be aided by the insight, interpretation, and prediction of their properties provided by this research. In addition, the chemistry of super-heavy elements, which have a very short lifetime, can only be understood by coupling the guidance of theoretical calculations to available empirical data.