Complete basis set, the MP2 ab initio, and hybrid density functional theory evaluation of ionization potential and electron affinity for PH, PH2, PHF, PF, and PF2

A systematic study was performed on the small molecular systems built from phosphor, hydrogen and fluorine with the target bring to evaluate accuratel y their ionization potentials and electron affinities, as well as influence fluorine on the ionization potential of phosphor as a central atom. To det ermine the accuracy of hybrid density functional methods for computing thos e energies, ionization energies for hydrogen, fluorine and phosphor were ca lculated and compared with the experimental and CBSQ values. To demonstrate the accuracy of this method, both the ionization potential and the electro n affinity for phosphorus and fluorine atoms were calculated and compared w ith the experimental data. For both PF and PF2, an identical electron affin ity of 0.72 eV and for PH and PHF 1.0 eV were suggested. (C) 2000 Elsevier Science B.V. All rights reserved.