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Static electric dipole polarizabilities for isoelectronic sequences
Author(s) -
Koch Volker,
Andrae Dirk
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22911
Subject(s) - polarizability , dipole , atomic physics , electron , ion , chemistry , effective nuclear charge , charge (physics) , electronic correlation , ground state , physics , quantum mechanics , molecule
Static electric dipole polarizabilities α 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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011