Strutinsky's shell‐correction method in the extended Kohn–Sham scheme for the investigation of binding energies of atoms and cations in the ground state

Abstract

ABSTRACT:We performed self-consistent calculations of the oscillating part of the ground-state energy of atoms and cations from Be through Ca, using Strutinsky's shellcorrection method in the framework of the extended Kohn-Sham scheme. New "transition state" numbers in the Taylor series expansion of the ground-state energy are introduced, allowing the elimination of the second-order shell-correction term. We show that the application of this procedure yields practically identical results whether it is performed self-consistently or not, and even the first-order term of the shell-correction series gives a good approximation. Oscillations in the shell-correction energy of cations appear amplified with respect to those of the corresponding isoelectronic neutral atoms.

Key Role of Local Chemistry in Lattice Nitrogen‐Participated N2‐to‐NH3 Electrocatalytic Cycle over Nitrides

“…The chemical hardness (𝜂) is calculated according to the Parr and Pearson's method by equation ( 6): [54][55][56] 𝜂 = 0.5 × (I − A) (6) where I is the first ionization potential and A the first electron affinity.…”

“…The chemical hardness ( η ) is calculated according to the Parr and Pearson's method by equation (6): [ 54–56 ] $$$$\begin{equation}\eta \ = \ 0.5\ \times \ \left( {I - A} \right)\end{equation}$$$$where I is the first ionization potential and A the first electron affinity.…”