TITLE

The van der Waals potential of the magnesium dimer

AUTHOR(S)
Li, P.; Xie, W.; Tang, K. T.
PUB. DATE
August 2010
SOURCE
Journal of Chemical Physics;8/28/2010, Vol. 133 Issue 8, p084308
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The ground state van der Waals potential of the magnesium dimer is described by the Tang–Toennies potential model, which requires five essential parameters. Among them, the three dispersion coefficients C6, C8, and C10 are available from accurate ab initio calculations. The other two are the Born–Mayer parameters in A exp(-bR). In this paper, we show that A and b can be determined from the self-consistent Hartree–Fock calculations and the experimental dissociation energy D0. The predicted well depth De and equilibrium distance Re are in nearly perfect agreement with the experiment. In fact, the entire potential energy curve, which is given by a single analytic function, is in excellent agreement with the pointwise potential energies constructed from the spectroscopic measurements in the interval of 6a0–14a0 and in good agreement with the experimental repulsive potential determined from Franck–Condon factors of the bound-free transitions for R less than 6a0. The reduced potential of Mg2 is analyzed in terms of its components, and the number of terms in the dispersion series necessary for convergence is investigated.
ACCESSION #
53421805

 

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