A MODEL STUDY OF THE KAPPA-REFINEMENT PROCEDURE FOR FITTING VALENCE ELECTRON-DENSITIES

AS BROWN; Mark Spackman

doi:10.1107/S0108767390009163

A MODEL STUDY OF THE KAPPA-REFINEMENT PROCEDURE FOR FITTING VALENCE ELECTRON-DENSITIES

AS BROWN, Mark Spackman

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12 Citations (Scopus)

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	https://doi.org/10.1107/S0108767390009163
Publication status	Published - 1 Jan 1991
Externally published	Yes

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10.1107/S0108767390009163

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@article{736800c4df1c41c0982fbd01de7ff94f,

title = "A MODEL STUDY OF THE KAPPA-REFINEMENT PROCEDURE FOR FITTING VALENCE ELECTRON-DENSITIES",

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.",

keywords = "RAY-SCATTERING FACTORS, ACCURATE DIFFRACTION DATA, MOLECULAR CHARGE-DENSITY, POPULATION ANALYSIS, ATOMIC CHARGES, DIATOMIC-MOLECULES, SPHERICAL ATOMS, PSEUDO-ATOMS, EXPANSIONS, PROJECTION",

author = "AS BROWN and Mark Spackman",

year = "1991",

month = jan,

day = "1",

doi = "10.1107/S0108767390009163",

language = "English",

volume = "47",

pages = "21--29",

journal = "Acta Crystallographica. Section A: Foundations of Crystallography",

issn = "0108-7673",

publisher = "MUNKSGAARD INT PUBL LTD",

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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 -