Abstract
By using the classic Lennard-Jones potential as reference, inverse canonical transformations allow for the accurate generation of post Born−Oppenheimer potentials in the ground and excited electronic states for H2, He dimer, LiH, CH+, Mg2, HF, and OH radical. The two parameters in the reference Lennard-Jones potential are set to one. The studied potentials include corrections for adiabatic, nonadiabatic, relativistic, and quantum electrodynamics effects. The relative error in the generated potentials are less than 0.01. Application of canonical approaches with the algebraic Lennard-Jones potential accurately reproduces the best post Born−Oppenheimer potential curves of pairwise interatomic interactions.
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