Anisotropie dipole polarizabilities and quadrupole moments of open-shell atoms and ions: O, F, S, Cl, Se, Br and isoelectronic systems

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.