Ab initio energy-adjusted pseudopotentials for the noble gases Ne through Xe: Calculation of atomic dipole and quadrupole polarizabilities

Nicklass, Andreas; Dolg, Michael; Stoll, Hermann; Preuss, Heinzwerner
June 1995
Journal of Chemical Physics;6/8/1995, Vol. 102 Issue 22, p8942
Academic Journal
Nonrelativistic and one-component relativistic energy-adjusted ab initio pseudopotentials for the noble gases neon through xenon are presented together with corresponding optimized valence basis sets. To account for nonscalar relativistic effects the relativistic pseudopotentials are supplemented with effective spin–orbit potentials. The reliability of the presented pseudopotentials is demonstrated in atomic test calculations on ionization potentials and spin–orbit splittings in comparison with nonrelativistic and relativistic all-electron calculations as well as experimental data. Together with extended valence basis sets the pseudopotentials are applied in calculations on the static dipole and quadrupole polarizabilities of the noble gas atoms. The best values, computed at the coupled-cluster level of theory [CCSD(T)], for the dipole and quadrupole polarizabilities of the noble gases are 2.69a30 and 7.52a50 for Ne, 11.07a30 and 52.25a50 for Ar, 17.06a30 and 97.39a50 for Kr, and 27.66a30 and 209.85a50 for Xe. © 1995 American Institute of Physics.


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