The study of metal containing species often presents unique challenges for electronic structure theory. In many cases, the presence of unpaired and/or strongly coupled electrons can significantly deteriorate the quality of efficient mean field models such as Kohn-Sham density functional theory. We have recently pursued the use of so-called Approximate Projection models and have developed new methods based on that framework to treat such systems. This presentation will include a description of our recent methodological developments, including our recently proposed Natural Ionization Orbitals for analysis of electron detachment processes. Results from recent applications, including cesium- and europium-oxides, will be discussed.

Modeling electron detachment in metal oxide clusters using efficient electronic structure methods

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.