2010. - V. 24. - N 2(107). - P. 66-68
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Molecular interactions in the molecular crystals Cl2 and ClF are described quantitatively based on the Kohn-Sham method (B3LYP/QZV2P) using a periodic infinite model. The pictures of the theoretical Laplacian of electron density and the superpositions of the gradient fields in the electron density and electrostatic potential indicate that the molecular complementarity in both van der Waals solids is realized by means of both Lewis (peak-to-hole) and the van der Waals (surface- to-surface) mechanisms.
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