Influence of intermolecular interactions on multipole-refined electron densities

Spackman, MA and Byrom, PG and Alfredsson, Maria and Hermansson, Kersti (1999) Influence of intermolecular interactions on multipole-refined electron densities. Acta Crystallographica Section A, 55 (Part 1). pp. 30-47. ISSN 0108-7673. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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This work examines the effect of intermolecular interactions on molecular properties derived from simulated X-ray diffraction data. Model X-ray data are computed from a superposition of ab initio molecular electron densities in the crystal, as well as from periodic crystal Hartree-Fock electron densities, for the hydrogen-bonded systems ice VIII, formamide and urea, as well as the weakly bound acetylene. The effects of intermolecular interactions on the electron density are illustrated at both infinite and finite data resolution, and it is concluded that multipole models are capable of quantitative retrieval of the interaction density, despite the known shortcomings of the radial functions in the model. Multipole refinement reveals considerable enhancement of the molecular dipole moment for hydrogen-bonded crystals, and negligible change in molecular second moments. Electric field gradients at H nuclei are significantly reduced in magnitude upon hydrogen bonding, and this change is also faithfully represented by the rigid pseudoatom model.

Item Type: Article
Subjects: Q Science > QD Chemistry
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: Maria Alfredsson
Date Deposited: 04 Dec 2010 23:49
Last Modified: 07 May 2014 15:30
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