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Title:MODELING ELECTRON DETACHMENT FROM METAL OXIDE CLUSTERS WITH EFFICIENT ELECTRONIC STRUCTURE METHODS
Author(s):Hratchian, Hrant P
Subject(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.
Issue Date:2019-06-21
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104504
DOI:10.15278/isms.2019.FF03
Rights Information:Copyright 2019 Hrant P Hratchian
Date Available in IDEALS:2019-07-15
2020-01-25


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