Electronic Structure of SemiConductor and Main Group Clusters and Compounds

加州大学戴维斯分校的Krishnan Balasubramanian得到理论和计算化学计划的支持，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。 光谱，属性和反应性将被预测，以解释最近的实验结果。 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调查。在半导体生产中使用的金属有机化学气相沉积的前体包括新的杂环分子。 这些物种的实验研究将有助于洞察力，解释和预测其属性提供这项研究。 此外，超重元素的化学性质，其寿命非常短，只能通过将理论计算的指导与可用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.