Molecular results for the Hartree-Fock-Wigner model

Rebecca Fondermann; Michael Hanrath; Michael Dolg; Darragh P. O'Neill

doi:10.1016/j.cplett.2005.07.090

Molecular results for the Hartree-Fock-Wigner model

Rebecca Fondermann, Michael Hanrath^*, Michael Dolg, Darragh P. O'Neill

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

Results of the Hartree-Fock-Wigner model for He₂ and LiH using an atomic and a molecular parameterization of the correlation kernel are presented and interpreted in terms of Wigner intracules. The purely atomic parameterization turns out to be insufficient for molecules and is replaced by a fit along the potential curve on a per-molecule basis. It is argued that the remaining shortcomings partly result from the restriction of the currently used correlation function to be symmetric in relative position and momentum.

Original language	English
Pages (from-to)	237-241
Number of pages	5
Journal	Chemical Physics Letters
Volume	413
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.07.090
Publication status	Published - 15 Sept 2005

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10.1016/j.cplett.2005.07.090

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title = "Molecular results for the Hartree-Fock-Wigner model",

abstract = "Results of the Hartree-Fock-Wigner model for He2 and LiH using an atomic and a molecular parameterization of the correlation kernel are presented and interpreted in terms of Wigner intracules. The purely atomic parameterization turns out to be insufficient for molecules and is replaced by a fit along the potential curve on a per-molecule basis. It is argued that the remaining shortcomings partly result from the restriction of the currently used correlation function to be symmetric in relative position and momentum.",

author = "Rebecca Fondermann and Michael Hanrath and Michael Dolg and O'Neill, \{Darragh P.\}",

year = "2005",

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language = "English",

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AU - Fondermann, Rebecca

AU - Hanrath, Michael

AU - Dolg, Michael

AU - O'Neill, Darragh P.

PY - 2005/9/15

Y1 - 2005/9/15

N2 - Results of the Hartree-Fock-Wigner model for He2 and LiH using an atomic and a molecular parameterization of the correlation kernel are presented and interpreted in terms of Wigner intracules. The purely atomic parameterization turns out to be insufficient for molecules and is replaced by a fit along the potential curve on a per-molecule basis. It is argued that the remaining shortcomings partly result from the restriction of the currently used correlation function to be symmetric in relative position and momentum.

AB - Results of the Hartree-Fock-Wigner model for He2 and LiH using an atomic and a molecular parameterization of the correlation kernel are presented and interpreted in terms of Wigner intracules. The purely atomic parameterization turns out to be insufficient for molecules and is replaced by a fit along the potential curve on a per-molecule basis. It is argued that the remaining shortcomings partly result from the restriction of the currently used correlation function to be symmetric in relative position and momentum.

UR - https://www.scopus.com/pages/publications/24344475628

U2 - 10.1016/j.cplett.2005.07.090

DO - 10.1016/j.cplett.2005.07.090

M3 - Article

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VL - 413

SP - 237

EP - 241

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Molecular results for the Hartree-Fock-Wigner model

Abstract

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