Related Experiment Video
Updated: Aug 9, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
An atomic kinetic energy functional with full Weizsacker correction
P K Acharya1, L J Bartolotti, S B Sears
1Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514.
Abstract:
A functional is proposed for representing the electronic kinetic energy of the ground state of an N-electron atom or ion in terms of its electron density, [Formula: see text] Here T(w) is the Weizsacker quantity ((1/8))integral(nablarho.nablarho/rho)dtau and T(0) is the Thomas-Fermi quantity C(F) integral rho(5 / 3)dtau. From Hartree-Fock data on 55 neutral atoms, C = 1.412 +/- 0.033; for 1200 atoms and ions, C = 1.332 +/- 0.053. The proposed functional gives the derivative deltaT/deltarho its most important correct properties. The term T(w) is shown to give the kinetic energy of the K shell, whereas the term (C/N((1/3)))T(0) gives an incorrect statistical estimate of that energy. An alternative correction -(C/N((1/3)))T gives even better results.
Related Concept Videos
Molecular Kinetic Energy
Kinetic Energy for a Rigid Body
The Energies of Atomic Orbitals
The Quantum-Mechanical Model of an Atom
Nuclear Binding Energy
Atomic Orbitals

