THE EFFECT OF ELECTRON CORRELATION ON THE STRUCTURE AND PROPERTIES OFTHE BENZENIUM ION

Ab initio restricted Hartree-Fock (RHF) calculations which incorporate electron correlation via Moller-Plesset theory are presented for the isoelectronic species benzene and benzenium, (C6H7)+. Significant geom etrical differences are found between this study and the results of pr evious studies at the RHF level. The proton affinity of benzene is pre dicted to be 184.6 kcal mol-1, in excellent agreement with experiment. A limited potential surface study predicts protonation at a single ca rbon atom site. Various one-electron properties are reported for the p redicted equilibrium structures.