Lawrence B. Mendelsohn

Hartree-Fock Compton profiles for the elements

Orbital and total-atom Compton profiles are given for the elements. Hartree-Fock wavefunctions were used in the numerical calculations for atomic numbers 1 less than or equal to Z less than or equal to 36 and relativistic Dirac- -Hartree--Fock wavefunctions for atomic numbers 36 less than or equal to Z less than or equal to 102.

Relativistic hartree—fock compton profiles for the rare gases and lead☆

Abstract Calculations of relativistic Hartree-Fock Compton profile J ( q ) for the rare gases and Pb, performed for values of q between 0 and 100, are compared with the nonrelativistic calculations. Comparison with experimental profile data is made for Ar and Kr. For q between 0.0 and 0.4 in Kr, much closer agreement with experiment is obtained when the relativistic Hartree-Fock wavefunction is used to perform the profile calculation than when the non-relativistic Hartree-Fock wavefunction is used. Percentage decreases in J (0) due to using a relativistic wavefunction are found to be 0.187% in Ar, 0.712% in Kr, 1.47% in Xe, and 5.24% in Pb. Our studies show that relativistic profile flattening in the outer s and p orbitals is significant. This tends to a larger flattening of the total profile than might be expected a priori.