F. Uhlik et al., COMPUTATIONAL STUDIES OF ATMOSPHERIC CHEMISTRY SPECIES .13. AN AB-INITIO CORRELATED STUDY OF STRUCTURE, ENERGETICS AND VIBRATIONS OF (O2)2(ALPHA), Journal of molecular structure. Theochem, 104(3), 1993, pp. 273-276
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.