1 Theoretische Chemie, Fakultät für
Chemie, Universität Bielefeld, Postfach 100131, 33501
2 Physikalische und Theoretische Chemie, Institut für Chemie und Biochemie, Freie Universität Berlin, Takustrasse 3, 14195 Berlin, Germany
Received in final form: 25 April 2013
Published online: 16 July 2013
We present static electric dipole polarizabilities αd(Z,N) from numerical nonrelativistic restricted Hartree-Fock (RHF) finite-field calculations for high-spin open-shell S states (L = 0) of atoms and isoelectronic ions with N ≤ 55 electrons. All these S states result from one or more half-filled shells. For eight isoelectronic sequences, those with N = 3, 7, 11, 15, 23, 29, 33 or 41 electrons where the electronic ground state of the neutral or nearly neutral members is conserved upon increase of the nuclear charge number Z, polarizability data are given for ions with charge number Q = Z − N up to Q = 90. In addition, these data are represented in terms of rational functions of Q (with absolute value of the relative error of the fit always below 4%). The rational functions are comparable to the classical nonrelativistic result αd(Z,1) = 4.5 / Z4 = 4.5 / (Q + 1)4 for the polarizability of the 2S ground state of a hydrogen-like system. Our results also contribute to constitute a reference database (i) for algebraic approaches relying on basis functions, and (ii) for the discussion of relativistic and correlation effects on polarizabilities along isoelectronic sequences.
Key words: Atomic Physics
Parts of this work were presented at the 10th Central European Symposium on Theoretical Chemistry, 25–28 September 2011, Toruń, Poland.
Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2013-40191-5
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013