Fund, and the allocation of computer time from the Computer Center of the University of New Brunswick. functional approximation used in the computations. There are very few computations for arene-metal complexes that are of sufficient quality to predict their bond and total energies accurately. In order to determine whether the LCAO-LSD method can generally predict these properties, more computations on a whole series of arene-metal compounds must be performed and compared with accurate experimental data.The magnetic circular dichroism (MCD) and absorption spectra of zinc phthalocyanine (ZnPc) isolated in an Ar matrix have been studied over the range 14700-74000 cm-I. Synchrotron radiation, from the electron storage ring at the Synchrotron Radiation Center, Madison, WI, was used for energies above 33 000 cm-I. The spectra are well resolved, and the MCD permits the determination of excited-state magnetic moments. There is strong evidence that the Pc rings are preferentially oriented with the molecular planes parallel to the deposition window. The data can be reasonably correlated with the old Peel calculation of Henriksson et al., but there is a compelling need for a new calculation that extends to higher energy and includes extensive configuration interaction. (4) Bondybey, V. E.; English, J. H. J . Am. Chem. SOC. 1979, 101, (5) Huang, T. H.; Reickhoff, K. E.; Voigt, E. M. J. Chem. Phys. 1982, (6) Huang, T. H.; Rieckhoff, K. E.; Voigt, E. M.

No abstract