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The noble gas dimers as a probe of the energetic contributions of dispersion and short-range electron correlation in weakly bound systems.

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Title: The noble gas dimers as a probe of the energetic contributions of dispersion and short-range electron correlation in weakly bound systems.
Authors: Housden, M. P.1, Pyper, N. C.1 ncp1@cus.cam.ac.uk
Source: Molecular Physics. 9/10/2007, Vol. 105 Issue 17/18, p2353-2361. 9p. 5 Charts, 2 Graphs.
Subjects: Noble gases, Binding sites, Hartree-Fock approximation, Approximation theory, Energy-band theory of solids, Molecular dynamics
Abstract: The binding of the noble gas dimers is examined using a theory in which the Hartree-Fock interaction energy is augmented with both a short-range correlation term derived from the theory of a uniform electron-gas plus a dispersion energy damped according to the theory of Jabobi and Csanak. The good agreement between the predicted and experimental binding energies and equilibrium inter-nuclear separations confirms that this approach captures the essential physics of the interaction. A review of other methods confirms the previously reported failures of density functional theory. A further survey shows that fully ab initio variational methods must be taken to the very refined level of coupled cluster theory with a large quadruple or quintuple zeta basis set if they are to achieve greater accuracy than the approach presented here. [ABSTRACT FROM AUTHOR]
Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. 9/10/2007, Vol. 105 Issue 17/18, p2353-2361. 9p. 5 Charts, 2 Graphs.
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  Data: <searchLink fieldCode="DE" term="%22Noble+gases%22">Noble gases</searchLink><br /><searchLink fieldCode="DE" term="%22Binding+sites%22">Binding sites</searchLink><br /><searchLink fieldCode="DE" term="%22Hartree-Fock+approximation%22">Hartree-Fock approximation</searchLink><br /><searchLink fieldCode="DE" term="%22Approximation+theory%22">Approximation theory</searchLink><br /><searchLink fieldCode="DE" term="%22Energy-band+theory+of+solids%22">Energy-band theory of solids</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink>
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  Data: The binding of the noble gas dimers is examined using a theory in which the Hartree-Fock interaction energy is augmented with both a short-range correlation term derived from the theory of a uniform electron-gas plus a dispersion energy damped according to the theory of Jabobi and Csanak. The good agreement between the predicted and experimental binding energies and equilibrium inter-nuclear separations confirms that this approach captures the essential physics of the interaction. A review of other methods confirms the previously reported failures of density functional theory. A further survey shows that fully ab initio variational methods must be taken to the very refined level of coupled cluster theory with a large quadruple or quintuple zeta basis set if they are to achieve greater accuracy than the approach presented here. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1080/00268970701618432
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        Text: English
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        PageCount: 9
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      – SubjectFull: Noble gases
        Type: general
      – SubjectFull: Binding sites
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      – SubjectFull: Hartree-Fock approximation
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      – SubjectFull: Energy-band theory of solids
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      – SubjectFull: Molecular dynamics
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              Text: 9/10/2007
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