Bibliographic Details
| 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] |
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| Database: |
Engineering Source |
