Toward a Rigorous Definition of a Strength of Any Interaction Between Bader's Atomic Basins

The Journal of Physical Chemistry. a
Ivan V AnanyevKonstantin A Lyssenko

Abstract

Strength of interaction between Bader's atomic basins, enclosed by zero-flux surfaces of electron distribution, was proposed to be a measure of elastic deformation of an interaction. The set containing 53 atomic aggregate and covering all range of interaction strength (from van der Waals interactions to triple covalent bonds) was calculated by DFT and perturbation theory methods. Further analysis was performed to seek correlations between various local quantities based on electron density and effective force constants of stretching diatomic vibrations. The linear trend between effective force constants and the potential energy density at the (3, -1) critical point of electron distribution was found. This correlation was improved by the integration of the potential energy density over an interbasin zero-flux surface of electron density. Simple mechanical explanation of established trends is presented. The correlations can be further used to at least semiquantitatively compare any pair of interactions between Bader's atomic basins.

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Citations

Apr 9, 2019·Acta Crystallographica. Section C, Structural Chemistry·Fedor M DolgushinAlexandre S Golub
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Ivan V AnanyevVadim Yu Kukushkin
Oct 12, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Timofey N ChmovzhOleg A Rakitin
Jul 31, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Maxim L Kuznetsov
Mar 8, 2019·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Roderigh Y RohlingEvgeny A Pidko
Oct 28, 2019·Inorganic Chemistry·Vytor P OliveiraFrancisco B C Machado
Feb 11, 2020·The Journal of Physical Chemistry. a·Johanna KleinEric Hénon
Dec 12, 2018·Journal of Chemical Theory and Computation·Filipe Teixeira, M Natália D S Cordeiro

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