The wave function of benzene may be described in terms of two components corresponding to the Kekulé structures. Theoretical evidence is presented which indicates that the optimal orbitals comprising these structures form alternating single bonds and double bent bonds rather than the conventional σ and π bonds. Ab initio calculations which incorporate electronic correlation effects and explicitly treat resonance demonstrate that the bent-bond description is energetically the better representation of the ground state.

• Received 2 September 1986

DOI:https://doi.org/10.1103/PhysRevLett.58.2416