Bond dissociation energies for the hypofluorous acid (HOF) system and an anharmonic force field for HOF are obtained from ab initio energies at the CCSD(T)/CBS level of theory, where the complete basis set (CBS) limit energies are obtained by extrapolating CCSD(T)/aug-cc-pVnZ (n ) 2, 3, and 4) energies. The effects of including core-valence correlation and scalar relativistic effects on the thermochemical and spectroscopic properties are investigated. The results are compared to available experimental results including recent reevaluations of the properties of OF and OH. Quartic force fields are calculated at each level of theory and basis set used. Excellent agreement between experimental and calculated properties is obtained in most cases, but a few prominent and large differences in rotation-vibration coupling constants and a few force constants are observed. In these cases, our results are consistent with other, high-level, ab initio evaluations of these properties. Given the ability of large basis set CCSD(T) calculations to yield accurate results for a wide range of molecular parameters, these differences suggest that experimental results may benefit from reexamination in some cases. A new recommendation for the 0 K enthalpy of formation of HOF, ∆H°f ,0K ) -20.02 ( 0.25 kcal/mol, is presented based on a careful analysis of recent experimental data and is supported by the high-level ab initio calculations presented in this work.

The synthesis of nano-particle Fe, Co and Fe/Co metal catalysts loaded on γ-alumina granules were achieved by a combined sol-gel/oil-drop method using metal ion solutions. Pure metal ion compositions of ion and cobalt, and mixed metal combinations were used. Comparative study of the ferromagnetic component of these reduced and post-reaction catalysts were undertaken to determine the efficiency of catalytic activation process and the subsequent changes in metal centers after the catalytic reactions.