A model study of the κ-refinement procedure for fitting valence electron densities

Monopole electron-density deformations for first- and second-row atoms are obtained using Hirshfeld partitioning of near Hartree-Fock limit electron densities for 28 diatomics. The κ-refinement model [Coppens, Guru Row, Leung, Stevens, Becker and Yang, Acta Cryst. A35, 63-72 (1979)] is applied to these monopole deformations and its success in modelling them is gauged by means of deformation radial distribution plots, r2Δρ(r), and κ and charge-transfer values. The κ-refinement procedure proves to be remarkably successful in modelling the monopole deformations in this work. This in large part explains the successful application of the κ-refinement model to X-ray diffraction data, where it is capable of yielding an excellent point-charge model of the electrostatic potential in molecules and crystals

Duke Scholars

Author April S. Brown Electrical and Computer Engineering