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/content/aip/journal/jcp/141/4/10.1063/1.4891801
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/content/aip/journal/jcp/141/4/10.1063/1.4891801
2014-07-31
2016-12-03

Abstract

We present a study of the electronic structure of the [UO]+, [UO]2 +, [UO]3 +, NUO, [NUO]+, [NUO]2 +, [NUN], NUN, and [NUN]+ molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin–orbit coupling and Gaunt interactions are compared to results obtained with the Dirac–Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).

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