Electron correlation and the compton profile of atomic neon

✍ Scribed by Vedene H. Smith Jr.; Richard Edwin Brown

• Publisher: Elsevier Science
• Year: 1973
• Tongue: English
• Weight: 450 KB
• Volume: 20
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(73)85189-9

✦ Synopsis

The radial momentum distribution lo(p) and the Compton profile Jc(l!) are determined for atomic neon from several restricted Hartrec-Fock (RHF) wavefunctions and two configuration interaction (CI) wavefunctions. The CI functions are the we!l correlated (fulI "second-order") function of Viers, Schaeffer and Harris, and the Ahlrichs-Hinze multi-configuration Hartree-Fock (MCHF) function which include:; only L-shell correlation. It is found for this completely closed shell system thai the effects of electron correlation are quite small. This contrasts with the .resuIts for systems such as Be( 'S) and B('P) where the semi-internal and internal correlation effects were responsible for significant discrepancies between the RHF and CI results. These results indicate that n wavefunction which carefully includes the semi-internal, orbital polarization, and internal correlations beyond the RHF wavefunction (i.e., a "Brst-order" or "chage$ensity" function), should account for the principal correlation effects on the Compton profiles and momentum distributions.