𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A semi-numerical approach to the construction and fitting of triatomic potential energy surfaces

✍ Scribed by Joel M. Bowman; Aron Kuppermann

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
398 KB
Volume
34
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The Wall-Porter method of rotating a hlorse function to construct poiential energy surfaces for colLnez~ atom-diatom chemical reactions is modified by using a numerical spline interpolation technique. This procedure is shown to have BP-at fk.uibility in giving a potential surface desired characteristics, such as thp_ szddlr-point locntion and the barrier height and amature at this point, for either symmetrical or unsymmetrical reactions. Extensions of the method to non-reactive and non-collinear potential surfaces are ako discussed.

πŸ“œ SIMILAR VOLUMES

Fitting complex potential energy surface
Fitting complex potential energy surfaces to simple model potentials: Application of the simplex-annealing method
✍ RaΓΊl A. Bustos MarΓΊn; Eduardo A. Coronado; Juan C. Ferrero πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 148 KB

## Abstract A stochastic method of optimization, which combines simulated annealing with simplex, is implemented to fit the parameters of a simple model potential. The main characteristic of the method is that it explores the whole space of the parameters of the model potential, and therefore it is

A spline function approach to the numeri
A spline function approach to the numerical treatment of scattering and bound-state problems for nonlocal potentials
✍ H.R. Fiebig πŸ“‚ Article πŸ“… 1980 πŸ› Elsevier Science 🌐 English βš– 710 KB

The Lippmann-Schwinger equation for the reactance operator is converted into a system of linear equations. By using spline functions the principal-value singularity of the integral kernel can be treated analytically. Throughout this work recurrence relations suitable for automatic computation are de