期刊
MOLECULAR PHYSICS
卷 105, 期 17-18, 页码 2353-2361出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970701618432
关键词
ab initio; electronic structure; quantum chemistry; computational chemistry
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.
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