Static Electric Dipole Polarizabilities for Isoelectronic Sequences

Koch V, Andrae D (2011)
International Journal of Quantum Chemistry 111(4): 891-903.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
Abstract / Bemerkung
Static electric dipole polarizabilities alpha(d)(Z, N) from numerical nonrelativistic restricted Hartree-Fock (RHF) finite-field calculations for closed-shell atoms and isoelectronic ions with N <= 120 electrons are presented. For those sequences where the electronic ground state of the neutral or nearly neutral members is conserved upon increase of the nuclear charge number Z, i.e., for the nine sequences with N = 2, 4, 10, 12, 18, 28, 30, 36, or 46 electrons, systems with total charge number Q = Z - N varying in the range -1 <= Q <= 90 were considered and their polarizability data fitted to rational functions of Q, with maximum absolute value of the relative error below 3%. The results presented here provide reference data (i) for algebraic approaches relying on basis functions and (ii) for the discussion of relativistic and correlation effects on polarizabilities along isoelectronic sequences. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 891-903, 2011
Erscheinungsjahr
Zeitschriftentitel
International Journal of Quantum Chemistry
Band
111
Zeitschriftennummer
4
Seite
891-903
ISSN
PUB-ID

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Koch V, Andrae D. Static Electric Dipole Polarizabilities for Isoelectronic Sequences. International Journal of Quantum Chemistry. 2011;111(4):891-903.
Koch, V., & Andrae, D. (2011). Static Electric Dipole Polarizabilities for Isoelectronic Sequences. International Journal of Quantum Chemistry, 111(4), 891-903. doi:10.1002/qua.22911
Koch, V., and Andrae, D. (2011). Static Electric Dipole Polarizabilities for Isoelectronic Sequences. International Journal of Quantum Chemistry 111, 891-903.
Koch, V., & Andrae, D., 2011. Static Electric Dipole Polarizabilities for Isoelectronic Sequences. International Journal of Quantum Chemistry, 111(4), p 891-903.
V. Koch and D. Andrae, “Static Electric Dipole Polarizabilities for Isoelectronic Sequences”, International Journal of Quantum Chemistry, vol. 111, 2011, pp. 891-903.
Koch, V., Andrae, D.: Static Electric Dipole Polarizabilities for Isoelectronic Sequences. International Journal of Quantum Chemistry. 111, 891-903 (2011).
Koch, Volker, and Andrae, Dirk. “Static Electric Dipole Polarizabilities for Isoelectronic Sequences”. International Journal of Quantum Chemistry 111.4 (2011): 891-903.
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