✦ LIBER ✦
The challenge of fitting AB initio surfaces. A test of the utility of akima's bivariate interpolation method to dynamical studies
✍ Scribed by S.K. Upadhyay; N. Sathyamurthy
- Book ID
- 103019818
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 378 KB
- Volume
- 92
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The accuracy of a new bivariate method of interpolation in fitting ab initio potential-energy surfaces has been tested by computing coUinear quasiclassical trajectories on the interpolated surface for He + H~ and Li + FH at Eto t = 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.