The nature of the chemical bond in the dicarbon molecule.

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. 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 techniques, may open the door for understanding challenging complex systems containing atoms with large spins (e.g., transition metals).