Towards Complementary Characterization of the Chemical Bond

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 ($\mathit{\text{atomicity}}$) 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 ($\mathit{\text{Mottness}}$) 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.