Multi-Reference Coupled-Cluster Theory. Theoretical Study on Singly- and Doubly- Charged Elemental Cluster Anions

这个理论与计算化学的项目 化学系的课程有两个重点，第一， 开发新的多参考耦合群集方法 用于获得相关的电子能量和波函数 原子和分子的计算，其次， 在研究单细胞和 碳，硅， 镓和砷。 这些团簇的性质， 包括它们的结构、稳定性和 亚稳态光激发及其光致碎裂 途径。 这些集群可以作为模型的固体 半导体系统 %%% 目前可用的计算方法来描述 分子的电子结构和几何结构 需要大量的改进，使他们都更 准确、可靠，而且使用起来更便宜。 这个项目 涉及到这样的进步，应用到研究 由碳、硅、镓组成的气相簇，或 砷原子

This project in the Theoretical and Computational Chemistry program in the Chemistry Division has two thrusts, first, the development of a new multi-reference coupled-cluster approach for obtaining correlated electronic energies and wave functions for atoms and molecules, and second, the computational implementation of this new approach in the study of mono- and dianions of elemental clusters of the elements carbon, silicon, gallium, and arsenic. The properties of these clusters which are being studied include their structures, their stable and metastable photoexcitations, and their photofragmentation pathways. These clusters may serve as models for solid semiconductor systems. %%% The currently available computational methods for describing the electronic and geometric structures of molecules are in need of considerable improvement to make them both more accurate and reliable as well as cheaper to use. This project involves just such advances, with applications to the study of gas-phase clusters comprised of carbon, silicon, gallium, or arsenic atoms.