Modeling electron detachment from metal oxide clusters with efficient electronic structure methods
Hratchian, Hrant P.
Loading…
Permalink
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
Date of Ingest
2019-07-15T22:17:04Z
2020-01-25T19:30:42Z
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.
Use this login method if you
don't
have an
@illinois.edu
email address.
(Oops, I do have one)
IDEALS migrated to a new platform on June 23, 2022. If you created
your account prior to this date, you will have to reset your password
using the forgot-password link below.
