Abstract
Two different effective-core-potential methodologies, augmented by extra polarization functions were used at the MP2 and CCSD(T) levels of theory to investigate a number of iodine containing isomers of the type XOOI, XIO 2 and XOIO (X=Cl, Br, I). The procedures, successfully tested first on the well studied Cl 2O 2 system, produced results for XIO 2 isomers analogous to the corresponding Cl and Br species. The relative energetics however, indicates competing stability depending on the method, between the peroxide XOOI and the Y-shaped XIO 2 form for ClIO 2 and BrIO 2 and between IOOI and IOIO for the I 2O 2 family.
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