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

AS BROWN, Mark Spackman

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)21-29
Number of pages9
JournalActa Crystallographica Section A
Volume47
DOIs
Publication statusPublished - 1 Jan 1991
Externally publishedYes

Cite this

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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.",
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language = "English",
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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 journalArticle

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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.

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KW - MOLECULAR CHARGE-DENSITY

KW - POPULATION ANALYSIS

KW - ATOMIC CHARGES

KW - DIATOMIC-MOLECULES

KW - SPHERICAL ATOMS

KW - PSEUDO-ATOMS

KW - EXPANSIONS

KW - PROJECTION

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