The repulsive wall of the Tang-Toennies potential for He2 reexamined

Autor:	M. J. Slaman, R. A. Aziz
Rok vydání:	1993
Předmět:	Physics Rare gas Range (particle radiation) Ab initio Charge (physics) Atomic and Molecular Physics and Optics Uncorrelated symbols.namesake Interaction potential Physics::Atomic and Molecular Clusters symbols Atomic physics van der Waals force Damping function
Zdroj:	Zeitschrift f�r Physik D Atoms, Molecules and Clusters. 25:343-344
ISSN:	1434-6079 0178-7683
DOI:	10.1007/bf01437301
Popis:	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 energyEint can, in principle, be considered as the sum of uncorrelated and correlated energies, i.e.Eint (r)=Eunc(r)+Ec(r).Eunc is represented by the (SCF) Hartree-Fock interaction energyESCF for the rare gas dimer.Ec, 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 characterizesEint over the entire range andESCF over its range of significance.
Databáze:	OpenAIRE
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