Wave functions derived by quantum modeling of the electron density from coherent x-ray diffraction: Beryllium metal

Abstract

A 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. © 1985 The American Physical Society.