Ab initio theoretical calculation of exp
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G.S. Chandler; B.N. Figgis; P.A. Reynolds; S.K. Wolff
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Article
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1994
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Elsevier Science
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English
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The measurement of X-ray diffraction from crystals of (ND, )sCu( S0&6D20 at 9 K gives a set of Bragg intensities as the basic observable. It is shown that ab initio quantum-mechanical calculations on individual isolated ions, near the Hartree-Fock limit, based on nuclear positions from a neutron dif