Upadhyay, S. K. ; Sathyamurthy, N. (1982) The challenge of fitting AB initio surfaces. A test of the utility of akima's bivariate interpolation method to dynamical studies Chemical Physics Letters, 92 (6). pp. 631-636. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0009-2614(82)83663-4
Abstract
The accuracy of a new bivariate method of interpolation in fitting ab initio potential-energy surfaces has been tested by computing collinear quasiclassical trajectories on the interpolated surface for He + H+2 and Li + FH at Etot=1.1 and 3.0 eV respectively and comparing the results with those obtained on the original surfaces. It is comparable in reliability and computational time to the spline interpolation procedure.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 43815 |
| Deposited On: | 16 Jun 2011 11:08 |
| Last Modified: | 16 Jun 2011 11:08 |
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