In recent years time-dependent density functional theory has become a powerful tool in the elucidation of electronic spectra. At LANL we have employed these techniques in collaboration with our experimental colleagues in an effort to understand the nature of bonding interactions in transition metal and lanthanide/actinide complexes. Here a general overview of the theoretical techniques used will be presented along with specific examples where tddft was vital in elucidating the complex 5f and 6d contributions in ligand K-edge spectra of Actinide complexes.

Applications of time-dependent density functional theory to ligand K-edge spectroscopy

243rd National Meeting (2012)

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