Regular Article - Atomic Physics
Static dipole polarizabilities of atoms and ions from Z = 1 to 20 calculated within a single theoretical scheme
Tianjin International Center for Nanoparticles and Nanosystems, Tianjin University, 92 Weijin Road, Nankai District, 300072, Tianjin, China
Accepted: 19 January 2021
Published online: 8 February 2021
Static dipole polarizabilities for the first 20 atoms and ions of the Periodic Table are calculated within a single theoretical scheme: the coupled-cluster method with a Hartree–Fock reference wavefunction using an augmented-polarization-consistent and polarization-consistent basis set. The values of the atomic polarizabilities of neutral atoms obtained here agree extremely well with the experimentally measured values. For the ions, all the calculations are consistent with experimental values with the highest resolution so far, except for the monovalent calcium ion, probably due to strong relativistic effects. To the best of our knowledge, this is the first time, applying a single theoretical scheme successfully predicts static polarizabilities of all 20 consecutive elements across 8 columns and more than 3 full periods being consistent with the experimentally measured values both for neutrals and ions. The results clearly signal the universality of this theoretical scheme for the atomic polarizability calculation, and should be easy to extend to other elements with weak relativistic effects.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021