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Accuracy of topological analysis of gridded electron densities |
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| Authors: | P. Rabiller M. Souhassou C. Gatti |
| Affiliation: | a Groupe Matière Condensée et Matériaux, UMR-CNRS 6626, Université de Rennes 1, Campus de Beaulieu, Rennes 35042, France b Laboratoire de Cristallographie et de Modélisation des Matériaux Minéraux et Biologiques, UMR-CNRS 7036, Université H. Poincaré - Nancy 1, Vandoeuvre lès Nancy 54506, France c Synthèse et Electro-Synthèse Organique, UMR-CNRS 6510, Université de Rennes 1, Campus de Beaulieu, Rennes 35042, France d Istituto di Scienze e Technologie Molecolari, Milano, via Golgi 20133, Italy |
| 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 |
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