ABINITIO CHARACTERIZATION OF NOVEL GASEOUS (PO)2+ SPECIES

Ab initio molecular orbital theory has been used to characterize gaseous doublet (PO)2+ species. Eight stable molecular structures were found, two planar cyclic structures, two bicyclic ''butterfly'' structures, two covalent hemibonded structures, and two ion-dipole structures. A planar cyclic D2h symmetry structure has been found to be the most stable at all levels of theory. The PO.PO+ ion-dipole complex is calculated to be the next most stable structure and then come the covalent hemibonded trans OPPO+ and POOP+ structures. The ion-dipole complex P+.OPO lies higher in energy at the MP4SDTQ//MP2 level of theory with the 6-31G* basis set. However, our calculations predict that this structure has the greatest binding energy.