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Long-range damping functions improve the short-range behaviour of 'MLR' potential energy functions

Abstract

The recently introduced [Mol. Phys. 105, 663 (2007)] 'Morse/long-range' (or MLR) potential energy function is a very flexible form which explicitly incorporates the theoretically predicted inverse-power-sum long-range tail, is smooth and differentiable everywhere, and includes the well depth , equilibrium distance re, and long-range interaction coefficients Cm as explicit parameters. This form is being used increasingly commonly in direct-potential-fit analyses of experimental data. The present work shows that the MLR form can readily accommodate the inclusion of 'damping functions' in the description of the long-range potential tail, and that inclusion of such terms leads to much more realistic short-range extrapolation behaviour. Illustrative applications to the ground electronic states of MgH, Li2 and ArXe are presented.


Publication:
Molecular Physics
Pub Date:
February 2011
DOI:

10.1080/00268976.2010.527304

Bibcode:
2011MolPh.109..435L
Keywords:
  • potential energy function;
  • damping functions;
  • MgH;
  • Li<SUB>2</SUB>(X);
  • ArXe
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