2024/06/10 by J. Spałek, Spałek, Józef, Maciej Hendzel +1
Computer Science · Chemistry · #Computational Drug Discovery Methods #Molecular spectroscopy and chirality #Various Chemistry Research Topics
paper · pdf · doi:10.48550/arxiv.2406.06171
We analyze the properties of the exact solution obtained by us recently for the extended Hetiler-London model for chemical bonding which has an analytic form. The emphasis is put on defining two-particle entanglement correlation as the complementary characterization of the chemical bond and relating it to the partial atomicity and the so-called true covalency. The newly introduced characteristics remove the deficiency of the standard definition of covalency which now vanishes in the limit of the separated atoms. In effect, a gradual evolution of the system of two indistinguishable electrons in a bound state into their distinguishable correspondents can be traced systematically. The present analysis has a universal meaning and may also be applied to more complex systems.