Atomic Compton profiles within different exchange-only theories
Department of Physics, University of Pune, Pune 411 007, Maharashtra, India
2 Laser Programme, Centre for Advanced Technology, Indore-452 013, Madhya Pradesh, India
Revised: 20 April 1999
Published online: 15 September 1999
The impulse Compton Profiles (CPs) J(q) and the expectation values for some inert gas atoms (He-Kr) are computed and compared within the Harbola-Sahni (HS), Hartree-Fock (HF) theories and a Self-Interaction-Corrected (SIC) density functional model. The Compton profiles for excited states of helium atom are also calculated. While the calculated CPs are found to generally agree, they differ slightly from one another for small values of the Compton parameter q and are in good agreement for large q values. The expectation values within the three theories are also found to be comparable. The HS formalism is seen to mimic HF reasonably well in the momentum space, establishing the logical consistency of the former.
PACS: 31.25.-v – Electron correlation calculations for atoms and molecules / 31.90.+s – Other topics in the theory of the electronic structure of atoms, molecules, and their ions
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999