Wave Functions Derived by Quantum Modeling of the Electron Density from Coherent X-Ray Diffraction: Beryllium Metal
1985; American Physical Society; Volume: 55; Issue: 6 Linguagem: Inglês
10.1103/physrevlett.55.622
ISSN1092-0145
AutoresL. J. Massa, Martin J. Goldberg, C. Frishberg, R. F. Boehme, S. J. La Placa,
Tópico(s)Boron and Carbon Nanomaterials Research
ResumoA single-determinant experimental Be hybrid-atom wave function is obtained by the quantum formalism of Clinton and Massa, from Larsen and Hansen's single-crystal x-ray diffraction data. Physical properties calculable from this wave function are unobtainable from current methods of diffraction analysis. The least-squares fit using all experimental data gives an $R$ factor of 0.0018, and quantitatively describes charge redistribution due to crystal bonding in agreement with ab initio calculations.
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