Density-matrix refinement for molecular crystals

Journal Article · Tue Mar 15 04:00:00 EST 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.49.7124· OSTI ID:5091350

Howard, S T ^[1]; Huke, J P ^[2]; Mallinson, P R; Frampton, C S ^[3]

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1. Department of Chemistry, University of Wales College of Cardiff, Cardiff CF1 3TB (United Kingdom)
2. Defence Research-Agency (Malvern), St. Andrews Road, Great Malvern, Worcestershire WR14 3PS (United Kingdom)
3. Chemistry Department, University of Glasgow, Glasgow G12 8QQ (United Kingdom)

The fitting of an idempotent density matrix to x-ray structure factors is discussed. If the density matrix is identified with a single Slater determinant of orbitals, then a model wave function can be recovered, enabling the computation of two-electron properties as well as the usual one-electron properties derived from the electron density. Hence this approach is potentially superior to the usual multipole expansion used in charge-density analysis, although the current formalisms are only useful for molecular crystals of very small molecules. A procedure is described, and applications to one theoretical example (methylamine) and one experimental example (formamide) are presented.

• OSTI ID: 5091350
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 49:11; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
AMIDES
AMINES
CALCULATION METHODS
CHARGE DISTRIBUTION
COHERENT SCATTERING
CRYSTALS
DENSITY MATRIX
DIFFRACTION
ELECTRONIC STRUCTURE
FORMAMIDE
MATRICES
METHYLAMINE
MOLECULAR CRYSTALS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
SCATTERING
STRUCTURE FACTORS
X-RAY DIFFRACTION