Effects of electron correlation and relativistic effects in X-ray diffraction |
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Authors: | R Glass |
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Institution: | 1. Department of Chemistry, University of Tasmania, Hobart, Tasmania, Australia
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Abstract: | Atomic scattering factors for the first row transition metal atoms cobalt and nickel have been evaluated using non-relativistic and ‘relativistic-corrected’ configuration interaction wavefunctions in the |αLSM LMS〉 representation. Relaxing the constraints imposed by the Hartree-Fock model results in a very small reduction of the atomic scattering factor at small momentum transfer with a negligible change at higher momentum transfer. Better agreement with the relativistic Hartree-Fock atomic scattering factors at small momentum transfer is obtained when theLS-dependent relativistic effects are included in the Breit-Pauli approximation. |
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