STUDY OF THE STABILITY OF CL2O3 USING AB-INITIO METHODS

The structure, vibrational frequencies, and rotational constants have- been determined using ab initio methods of all stable conformers of Cl 2O3. Contrary to previous studies, only four structures remained stabl e at higher levels of theory. The most stable structure, ClOCl(O)O, co uld be formed from the three-body reactions CIO + OClO + M --> ClOCl(O )O + M and Cl + ClO3 + M --> ClOCl(O)O + M. The heat of reaction for t hese processes was determined to be -10.9 and -37.7 kcal mol(-1), resp ectively. The internal rotation barrier for this structure is found to be 2.4 kcal mol(-1), with a shallow minimum in the Cl'OClO' dihedral angle. The results are compared with experimental measurements and oth er theoretical calculations.