Ab initio molecular orbital study of the potential energy surface for the HF...ClF binary complex

Publisher Website
Google Scholar
Abstract
The potential energy surface for the complex between the HF and ClF 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 Mo/ller–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.