| Abstract
| - Multiconfiguration self-consistent field and multireferenceconfiguration interaction methods have beenemployed to determine the most stable conformation ofP2O2 in its electronic ground state. TheOPOP planarring structure obtained in a previous study (Bruna, P. J.;Mühlhäuser, M.; Peyerimhoff, S. D. Chem.Phys.Lett. 1991, 180, 606) is found to beenergetically favored over the bicyclic butterfly-type structurepostulatedrecently by Lohr (Lohr, L.-L. J. Phys.Chem. 1992, 96, 119) by approximately25 kcal/mol.
|
