Anisotropie dipole polarizabilities and quadrupole moments of open-shell atoms and ions: O,F, S,Cl, Se,Br and isoelectronic systems |
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| Authors: | M MEDVE? P W FOWLER J M HUTSON |
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| Institution: | 1. Department of Chemistry , Matej Bel University , Tajovského 40, 974 01, Banská Bystrica, Slovak Republic;2. School of Chemistry, University of Exeter , Stocker Road, Exeter, EX4 4QD, UK;3. Department of Chemistry , University of Durham , South Road, Durham, DH1 3LE, UK |
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| Abstract: | Quadrupole moment and dipole polarizability tensor components are calculated at the correlated complete-active-space self-consistent-field (CASSCF) and complete-active-space perturbation-theory (CASPT) levels for 2P states of O?, F, Ne+, Na2+, S?, Cl, Ar+, 98, K2+ , Se?, Br, Kr+, Rb2+ and 3P, 1D, 1S states of O?, F+, Ne2+, Na3+, S, Cl+, Ar2+, K3+, Se, Br+, Kr2+, Rb3+. Relativistic corrections are included perturbatively for the 34- and 35-electron systems. |
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