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Issue 8, 2005
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A new orbital-based model for the analysis of experimental molecular charge densities: an application to (Z)-N-methyl-C-phenylnitrone

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Abstract

An alternative to the usual atom-centred multipole expansion is presented for the analysis of high resolution, low-temperature X-ray scattering data. The molecular electron density is determined in a fixed basis of molecular orbitals with variable orbital occupation numbers, i.e. the same form which is used to represent the density in ab initio electron-correlated calculations. The advantages of such an approach include linear scaling (in the sense that the number of parameters to be determined by fitting varies linearly with system size) and ease of property calculation. The method is applied to experimental high-resolution structure factors for a phenylnitrone, and compared to the results of a multipole model of the same data. Finally, the model is critically compared with several related, published orbital-based models.

Graphical abstract: A new orbital-based model for the analysis of experimental molecular charge densities: an application to (Z)-N-methyl-C-phenylnitrone

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Publication details

The article was received on 29 Oct 2004, accepted on 21 Feb 2005 and first published on 08 Mar 2005


Article type: Paper
DOI: 10.1039/B416614K
Citation: Phys. Chem. Chem. Phys., 2005,7, 1772-1778
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    A new orbital-based model for the analysis of experimental molecular charge densities: an application to (Z)-N-methyl-C-phenylnitrone

    D. E. Hibbs, S. T. Howard, J. P. Huke and M. P. Waller, Phys. Chem. Chem. Phys., 2005, 7, 1772
    DOI: 10.1039/B416614K

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