Theoretical investigations of the momentum densities for molecular hydrogen

A method previously used to solve the Hartree-Fock or the MC SCF molecular equation in momentum space obtained by applying a Dirac transform to the corresponding equations in position space is used to determine numerical wavefunctions directly in p-space. Theoretical radial momentum wavefunctions, total momentum density and density difference (molecule—isolated atoms) maps are compared when going from separated atoms to molecule (taking into account or not configuration interaction effects) and are examined in detail in terms of electronic momentum distributions in chemical bonding. Some comparisons with binary (e,2e) experimental data are performed. An attempt is made to explain the increase of accuracy compared with previous results.