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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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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Deposited On:17 Jun 2011 13:39
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