The nature of the chemical bond in the dicarbon molecule

TL;DR

This paper introduces a resonating valence bond approach with spin fluctuations to explain the chemical bond in the carbon dimer, emphasizing magnetic interactions and offering a scalable method for complex systems.

Contribution

It presents a novel application of a correlated resonating valence bond ansatz incorporating spin fluctuations to describe the chemical bond in the carbon dimer.

Findings

Successful description of the carbon dimer via magnetic interactions

Highlighting the role of spin fluctuations in chemical bonding

Potential for studying complex systems with large spins

Abstract

The molecular dissociation energy has often been explained and discussed in terms of singlet bonds, formed by bounded pairs of valence electrons. In this work we use a highly correlated resonating valence bond ansatz, providing a consistent paradigm for the chemical bond, where spin fluctuations are shown to play a crucial role. Spin fluctuations are known to be important in magnetic systems and correspond to the zero point motion of the spin waves emerging from a magnetic broken symmetry state. Recently, in order to explain the excitation spectrum of the carbon dimer, an unusual quadruple bond has been proposed. Within our ansatz, a satisfactory description of the carbon dimer is determined by the magnetic interaction of two Carbon atoms with antiferromagnetically ordered S = 1 magnetic moments. This is a first step that, thanks to the highly scalable and efficient quantum Monte Carlo technique, may open the way for understanding challenging complex systems containing atoms with large spins (e.g. transition metals).