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

Abstract

Comparison of {\it ab initio} calculations in i.DMFT Method by Di Liu et al. (2025) with benchmark potential curves for HX(Cl,Br) halides shows their inaccuracy in domain around equilibrium and wrong behavior in Van der Waals region of large distances.

Figures (2)

• Figure 1: Potential energy curve (or electronic term) for the ground state $X^1\Sigma^+$ for the HCl molecule vs. internuclear distance $R$ in a.u.: Left panel (a) for domain $R\in [1,9]$ a.u. with data from: $(i)$ Di Liu et al. (black bullets), $(ii)$ the potential curve from OT:2023. Right panel (b) is for $R \in [5,15]$ a.u., the vertical axis given by $\log{(E+|E_{min}|)}$, the horizontal line corresponds to $\log{(|E_{min}|)}$, $E_{min}$ is dissociation energy.
• Figure 2: Potential energy curve (or electronic term) for the ground state $X^1\Sigma^+$ for the HBr molecule vs. internuclear distance $R$ in a.u.: Left panel (a) for domain $R\in [1,10]$ a.u. with data from: $(i)$ Di Liu et al. (black bullets), $(ii)$ the potential curve from OT:2023. Right panel (b) is for $R\in [6,15]$ a.u., the vertical axis given by $\log{(E+|E_{min}|)}$, the horizontal line corresponds to $\log{(|E_{min}|)}$, $E_{min}$ is dissociation energy.