The electron binding energies of the uranium 2p3/2 orbitals in the uranyl cation UO22+ and the isoelectronic homologues UNO+ and UN2 have been calculated using a 4-component relativistic Dirac-Coulomb Hamiltonian framework.  A number of different terms and methods were used to examine their effects on the ionization energy as well as the orbital relaxation energy for the target molecules.  The uranium LIII edge X-ray Absorption Near Edge Spectroscopy (XANES) spectrum for the three molecules was simulated by time-dependent Density Functional Theory (TD-DFT) method.  Assignments and analyses of the spectra are discussed.  This research was supported by an ACS GREET grant, which enabled a collaborative visit to Universite Paul Sabatier to work with Dr. Trond Saue.

Simulating XANES spectra of UO22+, UNO+, and UN2 using 4-component relativistic time dependent DFT methods

247th National Meeting (2014)

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