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 H∗3(2pE' in the D3h configuration) can be fitted reasonably well by an approach involving a rotated anti-Morse-curve-spline interpolation.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Royal Society of Chemistry. |
| ID Code: | 43934 |
| Deposited On: | 17 Jun 2011 13:39 |
| Last Modified: | 20 Jun 2011 06:37 |
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