Static electric dipole polarizabilities for isoelectronic sequences

✍ Scribed by Volker Koch; Dirk Andrae

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 367 KB
• Volume: 111
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.22911

✦ Synopsis

Abstract

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