Electronic properties of the Radium-monochalcogenides RaX (X = O,S,Se) and RaO+/- ions
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Abstract
We present a theoretical investigation on the electronic structure and properties of radium monochalcogenides, with chalcogens O, S, and Se, as well as the ionic species RaO +/-. Our approach combines fully relativistic and partially relativistic quantum-chemistry methods. Electronic properties are obtained using the exact two-component Hamiltonian-based coupled-cluster approach with single, double, and perturbative triple excitations [CCSD(T)+ X2C], while potential energy curves are computed using an internally contracted multireference configuration interaction method, including relativistic effects through small-core pseudopotentials and Pauli-Breit operator diagonalization (MRCI+Q+ECP+SO). The dimers exhibit very large permanent dipole moments and sizable dipolar polarizabilities, while the Franck-Condon factors among the lowest electronic states are highly non-diagonal. These features are discussed in terms of the divalent character of the chemical bonding in the neutral species.