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arXiv · 2209.00336

Towards Complementary Characterization of the Chemical Bond

Maciej Hendzel·Maciej Fidrysiak·Józef Spałek
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Abstract

A precise discussion of a single bond requires consideration of two-particle wave function for the particles involved. Here we define and determine rigorously the intrinsic covalency and connected characteristics on the canonical example of \ch{H2} molecule. This is achieved by starting from analytic form for the two--particle wave function for electrons forming the bond, in which we single out the atomic contribution (\textit{atomicity}) in an unequivocal manner. The presence the of atomicity and ionicity factors complements the existing attributes of the bond. In this way, a gradual evolution of the molecular state to its two-atomic correspondant is traced systematically with increasing interatomic distance. In effect, a direct relation to the onset of incipient Mott-Hubbard atomicity (\textit{Mottness}) to the intrinsic covalency and ionicity is established. This goal is achieved by combining the single--particle wave function readjustment with a simultaneous determination of two--particle states in the particle (second--quantization) representation.

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Maciej Hendzel, Maciej Fidrysiak, Józef Spałek. 2022-09-01. Towards Complementary Characterization of the Chemical Bond. https://doi.org/10.1021/acs.jpclett.2c02544

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