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arXiv · 2602.14548

Potential Energy Curves of Hydrogenic Halides HX(F,Cl,Br) and i-DMFT Method

H Olivares Pilon·A V Turbiner
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Abstract

A comparison of the {\it 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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H Olivares Pilon, A V Turbiner. 2026-02-16. Potential Energy Curves of Hydrogenic Halides HX(F,Cl,Br) and i-DMFT Method. https://arxiv.org/abs/2602.14548

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