ISSN:
1434-6079
Keywords:
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
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract: 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100530050360
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