Abstract
The Gaussian-2 (G2) procedure, with spin-orbit coupling correction estimated by the Breit-Pauli approach, is applied to study the energetics of XO/XO+/XO- and XOH/XOH+(X = F Cl Br, I). Accurate thermochemical data for these environmentally important species, in particular for the anions and iodine containing species, have not been accurately determined experimentally. For example, for IO the reported experimental heat of formation varies from -109 kJ mol-1 to 177 kJ mol-1 Using the G2 results it is now possible to recommend a set of self-consistent thermochemical data of heats of formation, ionization energies, electron affinities, proton affinities and bond dissociation energies for XO and related species. In general, among the disparate experimental data, the more recently reported heats of formation for FO-, BrO+, BrO-, BrOH, BrOH+, IO, IO+, IO-, IOH, IOH+ are found to be in good agreement with the G2 results.
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