THEORETICAL CHARACTERIZATION OF THE ISOMERS OF $SO_{2}^{*}$

Abstract

A series of large scale configuration interaction calculations have been carried out on the $SO_{2}$ molecule. The ring’’ isomer of $SO_{2}$ was found to lie 95 kcal/mole above the normal’’ isomer. In addition, a ``superoxide’’ isomer of $SO_{2}$ i.e., a structure with a terminal sulfur atom, lies $<12$ kcal/mole above the ring isomer, or $\sim 25$ kcal/mole below the $S-O_{2}$ dissociation limit. The super-oxide isomer of $SO_{2}$ has been implicated in the oxidation of $CS_{2}$ and OCS.