Alchemical insights into approximately quadratic energies of iso-electronic atoms

Abstract

Accurate quantum mechanics based predictions of property trends are so important for material design and discovery that even inexpensive approximate methods are valuable. We use the alchemical integral transform to study multi-electron atoms and to gain a better understanding of the approximately quadratic behavior of energy differences between iso-electronic atoms in their nuclear charges. Based on this, we arrive at the following simple analytical estimate of energy differences between any two iso-electronic atoms, ΔE≈−(1+2γNe−1)ΔZZ̄. Here, γ ≈ 0.3766 ± 0.0020 Ha corresponds to an empirical constant, and Ne, ΔZ, and Z̄, respectively, to electron number, nuclear charge difference, and average. We compare the formula’s predictive accuracy using experimental numbers and non-relativistic, numerical results obtained via density functional theory (pbe0) for the entire periodic table up to Radon. A detailed discussion of the atomic helium-series is included.