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Phys. Rev. B 34, 2939–2941 (1986)

Directional Compton profiles and autocorrelation function of magnesium oxide

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M. Causá, R. Dovesi, C. Pisani, and C. Roetti
Institute of Theoretical Chemistry, University of Turin, via Giuria 5, I-10125 Torino, Italy

Received 7 January 1986; published in the issue dated 15 August 1986

Calculated Hartree-Fock Compton profiles of magnesium oxide are compared with experimental γ-ray profiles by Aikala et al. Acta Crystallogr. Sect. A 38 155 ((1982)). The good quality of the calculated wave function is confirmed. The analysis of the Fourier transform of the Compton profiles supports the hypothesis of the near-complete ionicity of magnesium oxide.

© 1986 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.34.2939
DOI:
10.1103/PhysRevB.34.2939
PACS: