By reacting laser-ablated uranium atoms in the presence of nitrogen, new spectroscopic peaks, in particular products containing more than one uranium center, have been characterized by means of infrared spectroscopy and theoretical studies. Through the combined use of hybrid density functional theory (DFT) and complete active space self-consistent field theory with corrections from second-order perturbation theory (CASSCF/CASPT2) calculations, the new peaks in the infrared region have been identified. When appropriate, contributions from spin-orbit coupling were accounted for a posteriori using the restricted active space state interaction (RASSI) approach. Furthermore, a detailed study of the ground state of the potential products has been made at both levels of theory with emphasis placed on uranium-uranium interactions.

Quantum chemical and spectroscopy study of uranium and nitrogen compounds

247th National Meeting (2014)

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