Electronic Structure of Lr<sup>+</sup> (<i>Z</i> = 103) from Ab Initio Calculations

oleh: Harry Ramanantoanina, Anastasia Borschevsky, Michael Block, Mustapha Laatiaoui

Format: Article
Diterbitkan: MDPI AG 2022-05-01

Deskripsi

The four-component relativistic Dirac–Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model were used to provide the reliable energy levels and spectroscopic properties of the Lr<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mo>+</mo></msup></semantics></math></inline-formula> ion and the Lu<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mo>+</mo></msup></semantics></math></inline-formula> homolog. The energy spectrum of Lr<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mo>+</mo></msup></semantics></math></inline-formula> is very similar to that of the Lu<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mo>+</mo></msup></semantics></math></inline-formula> homolog, with the multiplet manifold of the 7<i>s</i><inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mn>2</mn></msup></semantics></math></inline-formula>, 6<i>d</i><inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mn>1</mn></msup></semantics></math></inline-formula>7<i>s</i><inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mn>1</mn></msup></semantics></math></inline-formula> and 7<i>s</i><inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mn>1</mn></msup></semantics></math></inline-formula>7<i>p</i><inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mn>1</mn></msup></semantics></math></inline-formula> configurations as the ground and low-lying excited states. The results are discussed in light of earlier findings utilizing different theoretical models. Overall, the MRCI model can reliably predict the energy levels and properties and bring new insight into experiments with superheavy ions.