No abstract

No abstract

X-ray structure-factor data can be used to obtain an electron-density matrix corresponding to a wave function that is a single determinant of orbitals. Equations are derived which treat this problem for the case of electronic open shells. The equations are solved for model numerical problems of lithium and berylium atoms. For these cases the structure-factor data are obtained from essentially exact wave functions.

A method is given for obtaining from X-ray diffraction data an electron density which reflects the antisymmetry of the N-electron wave function. This is achieved by ensuring Hartree-Fock representability via idempotency of the one-body density matrix. Alternate formulisms for achieving an idempotent density matrix are presented. Numerical examples illustrative of the theory are displayed.