COMPUTATIONAL STUDIES OF ATMOSPHERIC CHEMISTRY SPECIES .7. AN AB-INITIO STUDY OF THE N2...O2 HETERODIMER

Abstract

The singlet and triplet potential energy surfaces for the N2...O2 heterodimer have been investigated at the Hartree-Fock level of theory employing the 4-31 G and 6-31 + G* basis sets. Four stationary points exhibiting linear, T-shaped and parallel symmetric configurations have been located and characterized according to the eigenvalues of the Hessian matrix. Electron correlation effects, which play a fundamental role for weakly bound complexes, have been accounted for at the Moller-Plesset second-order perturbation theory (MP2) level with the 6-31 + G* basis set. The triplet N2...O2 heterodimers are predicted to be stable bound systems, with the singlet complexes being unstable with respect to the isolated monomer subunits.