Relativistic quantum chemical studies on electronic structures and photoelectron spectra of actinide complexes

Investigations of the actinide spectroscopy and chemistry have been an active field of research recently. Actinide complexes are challenging for theoretical studies because of their significant relativistic effects and strong electron correlation effects. Photoelectron spectroscopy (PES) is a powerful experimental technique in providing detailed information about the electronic structures of ground states and excited states of actinide species. In this talk we will present our recent results from a series of joint relativistic quantum mechanical and photoelectron spectroscopy studies on actinyl complexes and uranium halides. Computational details on how to accurately describe excited states with spin-orbit coupling (SOC) will be given. We will focus on the electronic structures of UO2X3- and UO2X42- (X = F, Cl, Br, I) complexes. Theoretical simulation of their experimental photoelectron spectra will also be discussed. (author)