Characterization of kinetic energy pressure deformation density
کد مقاله : 1115-PHYSCHEM20
سید محمد اعظمی *
چکیده مقاله:
Kinetic energy pressure and relaxation, are characterized by their topological analysis; and two types of 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 kinetic energy pressure 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.
کلیدواژه ها:
Kinetic energy pressure; Electron density.
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