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The performance of the Hartree–Fock–Wigner correlation model for light diatomic molecules

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Abstract

Results of the Hartree–Fock–Wigner correla- tion model for diatomic molecules with light atoms (H2, LiH, Li2, F2, He2, Ne2) using two different atomic parametrizations and one molecular parametrization of the correlation kernel are presented and interpreted in terms of Wigner intracules as well as differences thereof. The molecular parametrization yields encouraging results for simple systems exhibiting covalent or ionic bonding. However, similar to the purely atomic parametrizations severe overestimations of the attractive interaction in van der Waals systems is observed. It is argued that the remaining shortcommings partly result from the restriction of the currently used correlation kernel to be symmetric in relative position and relative momentum.

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Authors and Affiliations

  1. Institut für Theoretische Chemie, Universität zu Köln, Greinstr. 4, 50939, Köln, Germany

    Rebecca Fondermann, Michael Hanrath & Michael Dolg

Authors
  1. Rebecca Fondermann
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  2. Michael Hanrath
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  3. Michael Dolg
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Correspondence to Rebecca Fondermann.

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Fondermann, R., Hanrath, M. & Dolg, M. The performance of the Hartree–Fock–Wigner correlation model for light diatomic molecules. Theor Chem Account 118, 777–783 (2007). https://doi.org/10.1007/s00214-007-0360-0

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  • DOI: https://doi.org/10.1007/s00214-007-0360-0

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