Electronic Resource
[S.l.]
:
International Union of Crystallography (IUCr)
Acta crystallographica
35 (1979), S. 319-325
ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
Theoretical deformation densities for oxalic acid and oxalic acid dihydrate have been determined by ab initio Hartree-Fock calculations using extended atomic basis sets. The results are in good agreement with experimental X-N maps. The non-sphericity of the deformation density in certain bond cross sections has been established. Special emphasis is placed on the discussion of lone pairs and hydrogen bonds. The deformation density for the hydrate water has been analyzed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0567739479000668
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