COMPUTATIONAL STUDIES OF ATMOSPHERIC CHEMISTRY SPECIES .22. A COMPUTATIONAL STUDY OF CLONO2H- STRUCTURE AND VIBRATIONS( )

Two protonated forms of chlorine nitrate, HClONO2+ and ClONO2H+, are t reated ab initio by the Hartree-Fock and the second order Moller-Pless et perturbation approach with the standard 6-31G basis set. Both mini mum energy structures are planar (C(s) symmetry) and their structural, energy, and vibrational parameters are reported. The computations con clude that the proton attacks the chlorine nitrate at its central, not end, oxygen atom. The protonation causes a considerable elongation of the central ON bond which becomes most probable place of cleavage. Th e dissociation should yield the neutral HOCl and NO2+. These quantum-c hemical findings well agree with the previous experimental indications .