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

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Abstract

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 Abstract

We 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.

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Data Availibility Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: All data for this paper have been presented in the manuscript no extra data need to be uploaded separately.]

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Acknowledgements

This work was supported by the Natural Science Foundation of China under Grant Nos. 11774255 and 17JCZDJC30100.

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Wang, K., Wang, X., Fan, Z. et al. Static dipole polarizabilities of atoms and ions from Z = 1 to 20 calculated within a single theoretical scheme. Eur. Phys. J. D 75, 46 (2021). https://doi.org/10.1140/epjd/s10053-021-00054-2

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