POTENTIAL-ENERGY SURFACES FOR THE LOW-LYING (2)A STATES OF HO2 VIA A MULTIVALUED DOUBLE MANY-BODY EXPANSION - MODELING BASIC ATTRIBUTES

A previously reported extension of the double many-body expansion form alism has been used to model the main features of the ground and excit ed (2)A '' states of HO2. The approach uses accurate two-body extended Hartree-Fock approximate correlation energy curves, while introducing three-body effects through the dressing of the diatomic states that a rise in the diatomics-in-molecules treatment of the potential matrix. Although minimal atomic basis sets have been employed, a correct descr iption of the complete manifold of states has been obtained for the ti tle system. Thus, the potential energy surfaces of the present work ma y be used for dynamics calculations, which would be valuable to test t heir reliability.