Modeling electron detachment from metal oxide clusters with efficient electronic structure methods
Hratchian, Hrant P.
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https://hdl.handle.net/2142/104504
Description
Title
Modeling electron detachment from metal oxide clusters with efficient electronic structure methods
Author(s)
Hratchian, Hrant P.
Issue Date
2019-06-21
Keyword(s)
Comparing theory and experiment
Abstract
Photoelectron spectroscopy is a powerful technique for investigating the structure and reactivity of metal oxide clusters, which can serve as models of surface defect sites. Assigning photoelectron spectra typically requires corroborating computational simulations. Motivated by the complicated electronic structure often exhibited by these species that can challenge the quality of computational results using widely available quantum chemistry methods, our group has explored the development of efficient electronic structure models to describe photodetachment. This talk will describe these efforts and our lab’s recent applications of such models in investigations of various metal oxide clusters.
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