𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Analytical fitting of potential energy surfaces for the Hxy systems

✍ Scribed by I. Last; M. Baer

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
438 KB
Volume
29
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

On the fitting of analytical potential e
On the fitting of analytical potential energy surfaces by constrained optimization
✍ G.D. Billing; A. Hunding πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 550 KB

Rcceivcd 7 July 1976 AnalyticA cxprcssions for the He-112 potential energy surface h.we been obtained by non-lmcar constrained optimiration techniques. \* Regarding methods for unconstrained minimization see e.g. ref. [4]. Descriptions of the subroutines BROMG and BROMSP and MINEQ (for constrained m

A fitting program for potential energy s
A fitting program for potential energy surfaces of bent triatomic molecules
✍ D.J. Searles; E.I. von Nagy-Felsobuki πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 534 KB

A program has been developed in order to fit analytical power series expansions (Dunham, Simon-Parr-Finlan, Ogilvie and their exponential variants) and PadΓ© approximants to discrete ab initio potential energy surfaces of non-linear triatomic molecules. The program employs standard least-squares fitt

A semi-numerical approach to the constru
A semi-numerical approach to the construction and fitting of triatomic potential energy surfaces
✍ Joel M. Bowman; Aron Kuppermann πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 398 KB

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 characteris

Potential energy surface for the hydroge
Potential energy surface for the hydrogen molecule-helium system
✍ C.Woodrow Wilson Jr.; Raymond Kapral; George Burns πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 392 KB

The resuks of an ab initio calculation of the potential energy surface governing atomic hydrogen recombination in the presence of helium atoms are presented.

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