Abstract
Abstract The harmonic force field of PF 5 is calculated at the ab initio SCF (self-consistent field) level and at the correlated MP2 level (second-order Moller-Plesset perturbation theory) using triple-zeta basis sets with multiple polarization functions (up to f functions at phosphorus). The ab initio results support the validity of a previous harmonic force field which has been refined with respect to experimental data while constraining certain off-diagonal force constants to scaled SCF values. The anharmonic force field of PF 5 is obtained from ab initio SCF calculations. The theoretical anharmonic spectroscopic constants agree reasonably well with the experimental data that are available. Many unknown spectroscopic constants are predicted.
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