Electronic properties of the Radium-monochalcogenides RaX (X = O,S,Se) and RaO+/- ions
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| Format: | Preprint |
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2026
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| _version_ | 1866908913499111424 |
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| author | Londoño, Mateo Pérez-Ríos, Jesús |
| author_facet | Londoño, Mateo Pérez-Ríos, Jesús |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2603_24590 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Electronic properties of the Radium-monochalcogenides RaX (X = O,S,Se) and RaO+/- ions Londoño, Mateo Pérez-Ríos, Jesús Chemical Physics Quantum Physics 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. |
| title | Electronic properties of the Radium-monochalcogenides RaX (X = O,S,Se) and RaO+/- ions |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2603.24590 |