Exact Entanglement correlation complements the chemical bond description

TL;DR

This paper presents an exact solution for a chemical bonding model that uses entanglement correlation to better characterize bonds, addressing limitations of traditional covalency definitions and allowing systematic analysis of electron distinguishability.

Contribution

It introduces a novel entanglement-based characterization of chemical bonds that complements traditional descriptions and applies to complex systems.

Findings

Entanglement correlation provides a universal bond characterization.

The new measure overcomes standard covalency limitations.

Systematic evolution from indistinguishable to distinguishable electrons is demonstrated.

Abstract

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.