COMPUTATIONAL STUDIES OF ATMOSPHERIC CHEMISTRY SPECIES .13. AN AB-INITIO CORRELATED STUDY OF STRUCTURE, ENERGETICS AND VIBRATIONS OF (O2)2(ALPHA)

The structure, energetics and harmonic vibrations of (O2)2 have been c omputed at a correlated ab initio level. The lowest potential energy s tructure found exhibits a linear form; the other two local energy mini ma belong to C2v (T-shaped) and C2h (rhomboid) symmetries. The stabili zation energy for the linear form (4.8 kJ mol-1) is reduced by an esti mate of the basis set superposition error of 0.6 kJ mol-1. The study s upplies a consistent set of information for dimer stability evaluation s.