COMPUTATIONAL STUDIES OF ATMOSPHERIC CHEMISTRY SPECIES .6. AN ABINITIO CORRELATED STUDY OF STRUCTURE, ENERGETICS AND VIBRATIONS OF (N2)2(ALPHA)

The structure, energetics and harmonic vibrations of (N2)2 have been c omputed at a correlated ab initio level. The lowest potential-energy s tructure found exhibits a T-shape of the C2 symmetry with a stabilizat ion energy of 3.5 kJ mol-1, reduced by an estimate of basis set superp osition error to 0.4 kJ mol-1. However, three other types of local ene rgy minima are reported with quite small energy separations from the s upposed global one. The study supplies a consistent and complete infor mation set for the dimer stability evaluations.