AB-INITIO MOLECULAR-ORBITAL STUDY OF THE POTENTIAL-ENERGY SURFACE FORTHE HF...CLF BINARY COMPLEX

The potential energy surface for the complex between the HF and CIF mo nomer units has been comprehensively investigated at the Hartree-Fock self-consistent-field (SCF) level with the 4-31G basis set. Pointwise calculation of a tridimensional surface revealed that several stationa ry points, characterized as minima and maxima, are present on the mini mum energy path. These structures were further fully optimized at the correlated Moller-Plesset second-order perturbation theory (MP2) level of theory employing the 6-31 + G* basis set. Zero-point energy corre ctions were also evaluated, which, together with a treatment of electr on correlation, are found to be needed for the correct determination o f the global minimum energy structure.