Static dipole polarizabilities of atoms and ions from Z=1 to 20 calculated within a single theoretical scheme

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.Graphic AbstractWe adopt the CCSD(T) method with an augmented polarization-consistent and polarization-consistent basis set to calculate the atomic and ionic polarizabilities for the first 20 atoms and ions of the Periodic Table. Our calculation results are in good agreement with the experimental data with the highest accuracy so far and the reported high accuracy calculation results. Semi-logarithm plot of calculated static polarizabilities of neutral atoms (filled circles, black line) and ions (open circles). The colored lines join isoelectronic species.

Automated summary

The study used the coupled-cluster method and augmented polarization-consistent basis set to calculate static dipole polarizabilities for the first 20 atoms and ions of the Periodic Table, with results highly consistent with experimental data. This is the first successful application of a single theoretical scheme to predict static polarizabilities for all 20 consecutive elements, demonstrating the universality of this theoretical scheme.