A theoretical study on the structure and stability of the PFn and PFn− series n=1–6

The electronic and geometrical structure of the phosphorus fluorides PFn and their singly charged anions PFn−, n=1–6 are studied by a density functional method. The ground and some low-lying excited states of both series are considered. The results of our calculations are used for an estimation of the adiabatic electronic affinity (E.A.ad) of the neutrals and fragmentation energies through different decay channels of both series. We have found that all the neutral species possess the positive E.A.ad, except for PF3 whose E.A.ad is near zero from the negative energy side, and all the members of both series are stable towards dissociation. Some excited states which are stable towards the loss of an extra electron and dissociation are found for all the anions except for PF3−.