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Topological analysis of steric and relaxation deformation densities

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journal contribution
posted on 01.02.2017 by F. Ghanavati, S. M. Azami

Steric and relaxation as components of deformation density are characterised by topological analysis; and critical points are found as important descriptors for interatomic and intermolecular interactions. In this respect, repulsive and attractive types of electron density redistribution can be examined distinctly, with their own critical points. The steric component as repulsive interaction is appeared as a local minimum critical point, while relaxation component as attractive component appears as a local maximum in the Cartesian space. The formalism is applied to extensively different complexes including closed- and open-shell interactions, and the results fairly agree with chemical interpretation of these two types of interactions.