Charge density study of diamond

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Abstract
Generalized x-ray scattering factors are applied to published x-ray powder measurements of diamond for a charge density analysis. The Debye-Waller parameter (0.140±004A2) is substantially lower than published results based on the Hartree-Fock atomic scattering factor (.206±.003A2). The electron content in the atomic octapole and hexadecapole electron density moments are in agreement with other analyses. The contribution of the valence electron density to the gradient of the electric field gradient is 〈Vxyz〉= 1.5± 0.2× 1032joules m −3 coul −1. The components, from a similar contribution, of the gradient of the gradient of the electric field gradient are 〈Vα α α α〉= 5.3± 1.5× 1042 J m−4· C−1 and 〈Vα α β β〉= −(1/2)〈Vα α α α〉. The analysis also has provided some guide lines for the application of generalized x-ray scattering factors to organic molecular crystals.

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