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Combined-hyperbolic-inverse-power-representation of potential energy surfaces: a preliminary assessment for H3 and
1Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
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.
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