AB-INITIO INVESTIGATION OF THE STATIONARY-POINTS ON THE POTENTIAL-ENERGY SURFACE FOR THE ETHYLENE-SULFUR DIOXIDE COMPLEX

The ground state potential energy surface for the C2H4...SO2 complex h as been extensively investigated at the Hartree-Fock (HF) level of the ory employing the 6-31G* basis set. Electron correlation effects were assessed by second-order Moller-Plesset perturbation theory in single point calculations at the HF/6-31G* optimized geometry. Various stat ionary points have been located and characterized through harmonic fre quency analysis. The ab initio predicted global minimum energy structu re is in agreement with an experimental microwave study.