Fitting repulsive potential-energy curves and surfaces
Abstract
The utility of various different analytic functions in fitting repulsive potential-energy curves for a few diatomic species has been tested. An exponential function with a polynomial exponent is found to be the best. A limited number of data on the potential-energy surfaces for the linear and bent geometries of H*3(2pE′ in the D3h configuration) can be fitted reasonably well by an approach involving a rotated anti-Morse-curve–spline interpolation.