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

The potential energy surface for the complex between the HF and CIF monomer 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 stationary points, characterized as minima and maxima, are present on the minimum 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 corrections were also evaluated, which, together with a treatment of electron correlation, are found to be needed for the correct determination of the global minimum energy structure.