Potential Energy Curves of Hydrogenic Halides HX(F,Cl,Br) and i-DMFT Method
Abstract
A comparison of the ab initio calculations using the i-DMFT Method by Di Liu et al. (2025) with benchmark potential curves for three HX(F,Cl,Br) halides shows their inaccuracy in the domain around equilibrium - they do not reproduce quantitatively the results of the Born-Oppenheimer approximation - and also they predict a qualitatively wrong behavior in the Van der Waals region of large distances, thus, contradict the multipole expansion.
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