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arXiv · 2210.06524

Degree of atomicity in the chemical bonding: Why to return to the H2 molecule?

Maciej Hendzel·Józef Spałek
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Abstract

We analyze two-particle binding factors for the case of \ch{H2} molecule with the help of our original Exact Diagonalization \textit{Ab Intio} (EDABI) approach. Explicitly, we redefine the many-particle covalency and ionicity factors as a function of interatomic distance. Insufficiency of those basic characteristics is stressed and the concept of \textit{atomicity} is introduced and corresponds to the Mott and Hubbard criteria concerning the localization in many-particle systems. This additional characteristic introduces atomic ingredient into the essentially molecular states and thus eliminates a spurious behavior of the standard covalency factor with the increasing interatomic distance, as well as provides a physical reinterpretation of the chemical bond's nature.

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Maciej Hendzel, Józef Spałek. 2022-11-02. Degree of atomicity in the chemical bonding: Why to return to the H2 molecule?. https://doi.org/10.12693/aphyspola.143.189

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