AB-INITIO STUDY OF PHOSPHORUS ION COMPLEXES OF AMMONIA AND WATER

A theoretical ab-initio study of P(OH2)n+, P(NH3)n+, and P(NH3)(OH2)(n = 1, 2) has been carried out. Optimum geometries, binding energies, and Mulliken charges have been determined. It was found that the one- ligand complexes present larger binding energies than those expected f rom an electrostatic binding mechanism. This effect is attributed to s ome electron dative bonding character. The two ligand complexes have b inding energy values closer to the electrostatic ones, indicating that the bond has a higher electrostatic character than that of the one-li gand complexes. The dependency of the binding energies and geometries with respect to the electron correlation and basis sets is discussed.