Quantum mechanical characterization of (INO3) isomers

The equilibrium structures, vibrational spectra and relative energetics of (INO3) isomers have been investigated at the B3LYP, MP2 and CCSD(T) levels of theory, using the LANL2DZ methodology augmented with d and f polarization functions. The results indicate that iodine nitrate, IONO2, is by far the lowest energy structure while the cis-perp and trans-perp iodine peroxy nitrites, IOONO, are less stable by 31.6 and 34.2 kcal mol−1, respectively, at the CCSD(T) level. The third isomer, OIONO, is found to be a bound minimum in both cis-perp and trans-perp conformations.