The average electron momentum density and rigorous bounds to average electron densities for atoms and molecules

✍ Scribed by Shridhar R. Gadre; Subhas J. Chakravorty

• Publisher: Elsevier Science
• Year: 1986
• Tongue: English
• Weight: 425 KB
• Volume: 132
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(86)87119-6

✦ Synopsis

The average electron density in momentum space, viz. ( y ), where y(p) is the electron momentum density, is defined and shown to be experimentally measureable. The connection is obtained via the relation 8x'(y) =JB*(s) d.r, where B(s) is the reciprocal form factor. The approximate relationships (p) = 2 (p ') 13~' and ( y ) = 2 ( r3) 13r * have been derived employing semiclassical phase space considerations. They have been examined for near Hartree-Fock atomic limit data. Rigorous bounds to atomic and molecular average electron densities in contiguration and momentum spaces are derived without any reference to an independent-particle model.