Morse, Lennard-Jones, and Kratzer Potentials: A Canonical Perspective with Applications Academic Article uri icon

abstract

  • Canonical approaches are applied to classic Morse, Lennard-Jones, and Kratzer potentials. Using the canonical transformation generated for the Morse potential as a reference, inverse transformations allow the accurate generation of the Born-Oppenheimer potential for the H2+ ion, neutral covalently bound H2, van der Waals bound Ar2, and the hydrogen bonded one-dimensional dissociative coordinate in a water dimer. Similar transformations are also generated using the Lennard-Jones and Kratzer potentials as references. Following application of inverse transformations, vibrational eigenvalues generated from the Born-Oppenheimer potentials give significantly improved quantitative comparison with values determined from the original accurately known potentials. In addition, an algorithmic strategy based upon a canonical transformation to the dimensionless form applied to the force distribution associated with a potential is presented. The resulting canonical force distribution is employed to construct an algorithm for deriving accurate estimates for the dissociation energy, the maximum attractive force, and the internuclear separations corresponding to the maximum attractive force and the potential well.

author list (cited authors)

  • Walton, J. R., Rivera-Rivera, L. A., Lucchese, R. R., & Bevan, J. W.

publication date

  • January 1, 2016 11:11 AM