AN ABINITIO INVESTIGATION OF THE STATIONARY-POINTS ON THE POTENTIAL-ENERGY SURFACE FOR THE (CL2)2 VANDERWAALS HOMODIMER

The ground state potential energy surface for the (Cl2)2 homodimer has been examined at the Hartree-Fock and MP2 level of theory employing the 6-31+G* basis set. Three stationary points exhibiting T-shaped, parallel, and linear structures have been located and characterized according to the eigenvalues of the Hessian matrix. Zero-point energy corrections and basis set superposition errors have also been evaluated. The minima that have been found are only slightly different in energy with the T-shaped arrangement predicted to be the global minimum energy structure at both HF/6-31+G* and MP2/6-31+G* levels of theory.