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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 74, 1991 - Issue 6
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Original Articles

Ab initio pseudopotentials for Hg through Rn

I. Parameter sets and atomic calculations

W. Küchle Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-W-7000, Stuttgart 80, Germany
,
M. Dolg Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-W-7000, Stuttgart 80, Germany
,
H. Stoll Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-W-7000, Stuttgart 80, Germany
&
H. Preuss Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-W-7000, Stuttgart 80, Germany
Pages 1245-1263 | Received 18 Apr 1991, Accepted 18 Jun 1991, Published online: 23 Aug 2006
 
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Abstract

Quasirelativistic and nonrelativistic energy adjusted ab initio pseudopotentials for the elements Hg through Rn are presented together with corresponding optimized valence basis sets. Core-valence correlation is accounted for by semiempirical polarization potentials. Corrections to the point charge repulsion in the core-nucleus interaction for subsequent molecular calculations are also provided. The reliability of the pseudopotential method is demonstrated in atomic test calculations for electron affinities, excitation and ionization energies as well as spin-orbit splittings by comparison with nonrelativistic, quasirelativistic and relativistic all-electron data. Results obtained by means of two quasirelativistic configuration interaction schemes that include spin-orbit coupling are compared with experimental data.

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