Abstract
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 k-refinement model [Coppens, Guru Row, Leung, Stevens, Becker & Yang (1979). Acta Cryst. A35, 63-72] is applied to these monopole deformations and its success in modelling them is gauged by means of deformation radial distribution plots, r2 DELTA-rho-(r), and kappa-and charge-transfer values. The kappa-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 kappa-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.
| Original language | English |
|---|---|
| Pages (from-to) | 21-29 |
| Number of pages | 9 |
| Journal | Acta Crystallographica Section A |
| Volume | 47 |
| DOIs | |
| Publication status | Published - 1 Jan 1991 |
| Externally published | Yes |
Cite this
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A MODEL STUDY OF THE KAPPA-REFINEMENT PROCEDURE FOR FITTING VALENCE ELECTRON-DENSITIES. / BROWN, AS; Spackman, Mark.
In: Acta Crystallographica Section A, Vol. 47, 01.01.1991, p. 21-29.Research output: Contribution to journal › Article
TY - JOUR
T1 - A MODEL STUDY OF THE KAPPA-REFINEMENT PROCEDURE FOR FITTING VALENCE ELECTRON-DENSITIES
AU - BROWN, AS
AU - Spackman, Mark
PY - 1991/1/1
Y1 - 1991/1/1
N2 - 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 k-refinement model [Coppens, Guru Row, Leung, Stevens, Becker & Yang (1979). Acta Cryst. A35, 63-72] is applied to these monopole deformations and its success in modelling them is gauged by means of deformation radial distribution plots, r2 DELTA-rho-(r), and kappa-and charge-transfer values. The kappa-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 kappa-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.
AB - 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 k-refinement model [Coppens, Guru Row, Leung, Stevens, Becker & Yang (1979). Acta Cryst. A35, 63-72] is applied to these monopole deformations and its success in modelling them is gauged by means of deformation radial distribution plots, r2 DELTA-rho-(r), and kappa-and charge-transfer values. The kappa-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 kappa-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.
KW - RAY-SCATTERING FACTORS
KW - ACCURATE DIFFRACTION DATA
KW - MOLECULAR CHARGE-DENSITY
KW - POPULATION ANALYSIS
KW - ATOMIC CHARGES
KW - DIATOMIC-MOLECULES
KW - SPHERICAL ATOMS
KW - PSEUDO-ATOMS
KW - EXPANSIONS
KW - PROJECTION
U2 - 10.1107/S0108767390009163
DO - 10.1107/S0108767390009163
M3 - Article
VL - 47
SP - 21
EP - 29
JO - Acta Crystallographica. Section A: Foundations of Crystallography
JF - Acta Crystallographica. Section A: Foundations of Crystallography
SN - 0108-7673
ER -