Relativistic hartree—fock compton profiles

Theoretical analysis and computer codes have been developed for calculating Compton profiles from numerical nonrelativistic and relativistic Hartree–Fock wave functions. Calculations are performed in uranium and results for nonrelativistic and relativistic electron densities, momentum distributions, and Compton profiles for individual orbitals are presented and compared. Large relativistic effects on the Compton profiles of the s and p orbitals are observed, even for orbitals with large principal quantum numbers. The 7s J (O) relativistic value lies 15.2% below the nonrelativistic Hartree–Fock value. The total uranium profile is decreased by 6.60% at the center when a relativistic wave function is used. Cited profile results for other atoms indicate that relativistic calculations may be necessary for atoms of xenon or for even smaller atoms.