Title of article
Accuracy of topological analysis of gridded electron densities Original Research Article
Author/Authors
P. Rabiller، نويسنده , , M. Souhassou، نويسنده , , C. Katan، نويسنده , , C. Gatti، نويسنده , , C. Lecomte، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2004
Pages
5
From page
1951
To page
1955
Abstract
Topological analysis of electron densities sampled on 3D grids have been performed on two different crystalline compounds—ammonium dihydrogen phosphate and urea—using the software package InteGriTy and the results are compared to that of analytical derivation from the software Newprop and TOPOND. Both critical points and integrated quantities are considered with emphasis put on bond critical points and atomic charges.
Keywords
A. Organic compounds , A. Inorganic compounds , C. X-ray diffraction , C. ab initio calculations , D. Electronic structure
Journal title
Journal of Physics and Chemistry of Solids
Serial Year
2004
Journal title
Journal of Physics and Chemistry of Solids
Record number
1308783
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