Computation of structures of phosphorus fluorides with ab initio and density functional methods

Abstract

Extensive ab initio and density functional theory (DFT) calculations were performed on phosphorous fluorides in order to obtain a reliable theoretical model to reproduce their experimentally determined structures and dissociation energies. ROHF and MP2 were used as ab initio methods while from DFT calculations, a set of local, hybrid, and non-local methods were utilized. To assure a valid comparison, all calculations were performed with 6-311G(d) as a middle-size basis set. Advantages and disadvantages of DFT methods for computation of these systems are presented.