A general procedure for the extraction of directional kinetic energies and Compton profiles exclusively from total molecular electron densities has been developed within the nonlocal-density approximation. The estimation of directional kinetic energies and Compton profiles requires the computation of an average electron density ρ̃(r). However, the kinetic energy anisotropy can be evaluated easily by integrating simple functions of electron density and their partial derivatives. The procedure has been tested for the ${\mathrm{H}}_2$ molecule, where good agreement is found with the results obtained directly from the corresponding wave functions.

• Received 16 March 1987

DOI:https://doi.org/10.1103/PhysRevA.36.4155