title: Combined-hyperbolic-inverse-power-representation of potential energy surfaces: a preliminary assessment for H3 and HO2.
abstract: The purpose is to fit an accurate smooth function of the many-body expansion type to a multidimensional large data set using a basis-set type method. By adopting a combined-hyperbolic-inverse-power-representation for the basis, the novel approach is tested in detail for the ground electronic state of tri-hydrogen and hydroperoxyl systems, assuming that their potential energy surfaces are single-sheeted representable. It is also shown that the method can be easily applicable to potential energy curves by considering as prototypes molecular oxygen and the hydroxyl radical.
authors: Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
authors: A J C
authors: AJ
authors: Varandas
mesh_terms: D010545:Peroxides / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties; D014316:Tritium / Q000737:chemistry*
chemical_list: D010545:Peroxides; D014316:Tritium