Antiferromagnetic Exchange Interaction between Electrons on Degenerate LUMOs in Benzene Dianion

TL;DR

This paper investigates the ground state of benzene dianion using numerical methods, revealing that it can be a spin singlet with antiferromagnetic exchange coupling between degenerate LUMOs.

Contribution

It demonstrates, through numerical diagonalization, that benzene dianion's ground state can be a singlet with antiferromagnetic exchange, a novel insight into its electronic interactions.

Findings

Ground state can be a spin singlet

Exchange coupling between LUMOs is antiferromagnetic

Numerical diagonalization effectively models the system

Abstract

We discuss the ground state of Benzene dianion (Bz$^{2-}$) on the basis of the numerical diagonalization method of an effective model of $\pi$ orbitals. It is found that the ground state can be the spin singlet state, and the exchange coupling between LUMOs can be antiferromagnetic.