Electronic Structure of SemiConductor and Main Group Clusters and Compounds

点击翻译按钮获取中文摘要

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.