Theoretical Studies of the Photophysics of Mononuclear Copper(I) Complexes

这笔启动资金由化学部授予佐治亚理工学院，以支持查尔斯·D·谢里尔的研究。从头算电子结构方法将被用来更详细和定量地了解铜(I)的芳杂环配合物的光物理，这些化合物在能量转换应用和作为分析探针方面具有潜在的作用。我们将阐明激发态的几何驰豫和电子分布。

This starter grant is awarded by the Chemistry Division to Georgia Tech in support of the research of Charles D. Sherrill. Ab initio electronic structure methods will be used to provide a more detailed and quantitative understanding of the photophysics of heteroaromatic complexes of Cu(I) which have potential roles in energy conversion applications and as analytic probes. Geometrical relaxation and electronic distribution in the excited state will be elucidated.