Potential Energy\nCurves of Hydrogen Halides HX(F,\nCl, Br) with the <i>i</i>‑DMFT Method

The\ninformation entropy based on the occupation numbers\nhas been\nfound to play a central role in a description of electron correlation\nwithin the density-matrix functional theory [<i>i</i>-DMFT,\nsee <i>Phys. Rev. Lett.</i> <b>2022</b>, 128, 013001].\nIn this article, the <i>i</i>-DMFT method is applied to\npredict potential energy curves, equilibrium bond lengths, and harmonic\nvibrational frequencies for the hydrogen halides: HF, HCl, and HBr.\nThe results are compared with other theoretical calculations and experimental\nspectroscopic data.