When computing the potential-energy curve for a diatomic molecule, high-level calculations are usually desired.  The best calculations are expensive, so usually only a few points are available. The points are fitted to a continuous function, such as a polynomial or a Morse function, so that ro-vibrational energy levels can be computed.  The choice of fitting function is arbitrary and affects the results.  Here we suggest using a lower-level, high-resolution ab initio potential as a guide.  Instead of fitting the sparse, high-level data directly, the energy differences between the high-level points and the guiding potential are fitted.  This simple strategy is similar to some interpolation strategies in the literature of polyatomic molecules.

Physics-guided curve fitting for potential-energy functions of diatomic molecules

ACS Spring Meeting 2021

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