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Chapitre D'ouvrage Année : 2021

10 Multipole modeling with MoPro and XD

Résumé

An introduction to Multipole Modelling The surrounding chapters in this book highlight the pivotal role of the charge distribution in the qualitative and quantitative characterization of chemical bonds, and in the determination of molecular and crystal properties. Hence, the motivation to obtain accurate analytical models of the charge distribution, that arises from the electron density (ED).. Providing such models is the aim of the multipole modelling, summarized in this section. Next, the XD and Mo-ProSuite programs, two among the most widely used packages in charge density analysis, will be described. These programs utilize the multipolar atom model and allow the determination, representation, and the property analysis of electron densities in crystal structures-be they molecular, polymeric, ionic or elemental, including metals. It is well known that crystal structures can be determined by the means of single crystal Xray diffraction experiments. As X-rays interact with electrons, diffraction experiments image
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Dates et versions

hal-03194072 , version 1 (09-04-2021)

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Benoît Guillot, Christian Jelsch, Piero Macchi. 10 Multipole modeling with MoPro and XD. Complementary Bonding Analysis, De Gruyter, pp.235-268, 2021, ⟨10.1515/9783110660074-010⟩. ⟨hal-03194072⟩
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