Potential Energy Curves of Hydrogenic Halides HX(F,Cl,Br) and i-DMFT Method
arXiv:2602.14548
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.
8 pages, 3 Tables; extended version, study of HF added, two new refs added, F2, Cl2, Br2 molecules mentioned