Intermolecular Interaction Energies from Experimental Charge Density Studies
The estimation of intermolecular interaction energies from experimental charge densities, obtained by high resolution X-ray crystallographic measurements, is overviewed. Two main approaches are explored: one based on the conventional theory of intermolecular forces and using the charge density functions directly to deduce electrostatic and possibly other contributions of the total interaction energy, and another involving the characterization of interaction strengths from local properties determined at critical points in the total electron density.
- Intermolecular Interaction Energies from Experimental Charge Density Studies
- Book Title
- Modern Charge-Density Analysis
- pp 387-433
- Print ISBN
- Online ISBN
- Springer Netherlands
- Copyright Holder
- Springer Science+Business Media B.V.
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- Editor Affiliations
- ID1. Istit. di Scienze e Tecn. Molec. del CNR, c/o Dipt di Chim. Fis. ed Elettrochim., CNR-ISTM
- ID2. , Department of Chemistry and Biochemistry, University of Bern
- Author Affiliations
- 1. Department of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093, Warszawa, Poland
- 2. CRM2, CNRS and Nancy-University, 239, F-54506, Vandœuvre-lès-Nancy, France
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