Transition metal containing systems can take advantage of a high degree of electronic flexibility to develop new materials for novel applications. Photoelectron spectroscopy is widely used to probe the electronic and nuclear structure of transition metal oxide clusters. Interpretation of spectra needs knowledge of vibrational modes in the ground and excited states, which require simulation. Typically, single reference methods are the only viable approaches for simulation due to system size. However, the approximations of single reference methods mean that experiment and theory can often not be reconciled. In this presentation I will discuss the difficulties in modeling and interpreting photodetachment processes in transition metal oxide clusters and discuss how they can be resolved in  a computationally efficient manner.

Modelling photodetachment processes in transition metal oxide clusters

253rd National Meeting (2017)

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