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Analysis of density distribution of the outer electrons in hexamine*

Published/Copyright: July 28, 2010
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Zeitschrift für Kristallographie
From the journal Zeitschrift für Kristallographie Volume 129 Issue 1-4

Abstract

Conventional methods used in x-ray crystallography do not permit a true density distribution of a molecular crystal to be obtained. The selected-electron-shell method allows treating independently the contribution of the inner and outer electrons of the different atoms to the total x-ray scattering. This method is applied to the case of hexamine. Isotropic and anisotropic Gaussian functions describing the form and thermal factors of carbon, nitrogen and hydrogen are refined by the least-squares method. The corresponding three-dimensional electron-density maps of the outer electrons of the molecule of hexamine are obtained from x-ray diffraction data and compared with the calculated ones using a convolution method.

Published Online: 2010-07-28
Published in Print: 1969-05

Articles in the same Issue

  1. Zur Absorption der Ewaldwellen; Messungen bei simultaner Reflexion an (111) und ([unk]11) des Germaniums
  2. Die Verteilung der Valenzelektronen im Mg2Si
  3. Redetermination of the crystal structure of α-d-glucosamine hydrohalides*
  4. Crystal structure of d-leucyl glycine hydrobromide*
  5. The crystal structure of orthoenstatite
  6. The crystal and molecular structure of l-ornithine hydrochloride
  7. Untersuchungen über Umweganregung und ihre Vermeidung am Beispiel des Na2BeF4*
  8. Analysis of density distribution of the outer electrons in hexamine*
  9. Bestimmung des Elastizitätstensors trikliner Kristalle: Beispiel CuSO4 · 5H2O
  10. The crystal structure of 2-aminoethyl seleninic acid · HCl, NH2CH2CH2SeOOH · HCl
  11. Strukturuntersuchung an Bariumazid Ba(N3)2
  12. Energetics of conducting halides
  13. The crystal structure of trechmannite, AgAsS2*
  14. Die Kristallstruktur von Baumhauerit*
  15. The crystal structure of rubidium hydrogen fumarate, RbC4H3O4
  16. Die Kristallstruktur von Imidazol, C3N2H4, bei Zimmertemperatur
  17. Verfeinerung der Kristallstruktur von Benitoit BaTi[Si3O9]
  18. The crystal structure of In5Bi3
  19. Über den Ersatz von Li1+ durch Cu1+ in oxidischen Spinellen*
  20. Cu1+-haltige Doppeloxide mit seltenen Erdmetallen1
  21. Transformations ordre-désordre de la cordiérite
  22. The crystal structure and chemical composition of pollucite
  23. Die optische Orientierung der Plagioklase
  24. World Directory of Crystallographers
https://doi.org/10.1524/zkri.1969.129.1-4.124

Articles in the same Issue

  1. Zur Absorption der Ewaldwellen; Messungen bei simultaner Reflexion an (111) und ([unk]11) des Germaniums
  2. Die Verteilung der Valenzelektronen im Mg2Si
  3. Redetermination of the crystal structure of α-d-glucosamine hydrohalides*
  4. Crystal structure of d-leucyl glycine hydrobromide*
  5. The crystal structure of orthoenstatite
  6. The crystal and molecular structure of l-ornithine hydrochloride
  7. Untersuchungen über Umweganregung und ihre Vermeidung am Beispiel des Na2BeF4*
  8. Analysis of density distribution of the outer electrons in hexamine*
  9. Bestimmung des Elastizitätstensors trikliner Kristalle: Beispiel CuSO4 · 5H2O
  10. The crystal structure of 2-aminoethyl seleninic acid · HCl, NH2CH2CH2SeOOH · HCl
  11. Strukturuntersuchung an Bariumazid Ba(N3)2
  12. Energetics of conducting halides
  13. The crystal structure of trechmannite, AgAsS2*
  14. Die Kristallstruktur von Baumhauerit*
  15. The crystal structure of rubidium hydrogen fumarate, RbC4H3O4
  16. Die Kristallstruktur von Imidazol, C3N2H4, bei Zimmertemperatur
  17. Verfeinerung der Kristallstruktur von Benitoit BaTi[Si3O9]
  18. The crystal structure of In5Bi3
  19. Über den Ersatz von Li1+ durch Cu1+ in oxidischen Spinellen*
  20. Cu1+-haltige Doppeloxide mit seltenen Erdmetallen1
  21. Transformations ordre-désordre de la cordiérite
  22. The crystal structure and chemical composition of pollucite
  23. Die optische Orientierung der Plagioklase
  24. World Directory of Crystallographers
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