Title of article :
Using the Source Function descriptor to dampen the multipole model bias in charge density studies from X-ray structure factors refinements
Author/Authors :
Lo Presti، نويسنده , , Leonardo and Gatti، نويسنده , , Carlo، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2009
Pages :
9
From page :
308
To page :
316
Abstract :
The Source Function (SF) atomic contributions were evaluated at bond critical points (bcps) for three test systems, using theoretical electron densities and multipole modelled densities derived from the former projected into structure factors. In general, the SF percentage atomic contributions obtained from the multipole modelled density agree well with those calculated from the corresponding primary density, despite large discrepancies in the electron density and, particularly, in the density Laplacian values occur at bcps. The SF percentage contributions represent a more robust chemical bond descriptor than are other commonly used bond topological indices which are too sensitive to the multipole model bias.
Journal title :
Chemical Physics Letters
Serial Year :
2009
Journal title :
Chemical Physics Letters
Record number :
1926985
Link To Document :
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