The challenge of fitting AB initio surfa
โ
S.K. Upadhyay; N. Sathyamurthy
๐
Article
๐
1982
๐
Elsevier Science
๐
English
โ 378 KB
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 obt