Fitting repulsive potential-energy curves and surfaces

Thareja, Sukarma ; Sathyamurthy, N. (1985) Fitting repulsive potential-energy curves and surfaces Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 81 (5). pp. 717-723. ISSN 0300-9238

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Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/1985...

Related URL: http://dx.doi.org/10.1039/F29858100717

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 H3(2pE' in the D3h configuration) can be fitted reasonably well by an approach involving a rotated anti-Morse-curve-spline interpolation.

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