ISSN:
1434-6079
Schlagwort(e):
34.20.Cf
;
34.20.Gj
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Physik
Notizen:
Abstract In the case of He2, Aziz et al. [Z. Phys. D 21,251 (1991)] proposed a modification to the original Tang-Toennies potential form (TT) [J. Chem. Phys. 80, 3726 (1984)] which allows for a more accurate repulsive wall. The total interaction energyE int can, in principle, be considered as the sum of uncorrelated and correlated energies, i.e.E int (r)=E unc(r)+E c (r).E unc is represented by the (SCF) Hartree-Fock interaction energyE SCF for the rare gas dimer.E c , which is expressed in terms of ab initio dispersion coefficients and a suitable damping function to account for charge overlap effects, is dominated by the van der Waals attraction in the long range. While the other literature potentials reproduce some of the data, only the TT model as modified by Aziz et al. properly characterizesE int over the entire range andE SCF over its range of significance.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01437301
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