Abstract
All-electron relativistic ab initio calculations have been performed to calculate the electronic structures of UNC and UCN. The spin-free electronic states have been calculated at multireference complete active space second-order perturbation (CASPT2) theory level. The spin-orbit states have been computed using Douglas-Kroll type of atomic mean-field integral approach. The ground state geometries and also a manifold of low-lying spin-free states (blow 1.8 eV) and spin-orbit states (below 2.1 eV) have been calculated for both the systems. The ground states of both UNC and UCN are found to be linear with a spectral term of 4H(Λ = 5, 5fσ5fδ5fφ7s2) and 4I(Λ = 6, 5fл5fδ5fφ7s2), respectively. The strong electron correlation and also the strong configuration mixing in case of spin-free and the spin-orbit states lead to the complicated electronic structures of the excited states in both the systems.
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