Ab initio quantum chemical calculations of a cluster C8H12

Using unrestricted Hartree–Fock–Roothaan approximation and density functional theory on 6‐31G* basis, ab initio calculation cluster C₈H₁₂ has been carried out. It was shown as a result of calculations that a ground state for the conformation given is a septet state. This cluster can be used for investigation of the kinematic mechanism of magnetic exchange and magnetic ordering in polyradicals. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002