Theoretical and practical aspects of the convergence properties of the dynamically defined reaction path method
✍ Scribed by D�m�t�r, Gy.; B�n, M.I.; Stach�, L. L.
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 581 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
In spite of much work on path-following methods, a solid mathematical foundation (especially convergence conditions and their practical measures) are lacking in most cases. In our previous articles the general theory of a new global searching procedure, the dynamically defined reaction path (DDRP) method, its rigorous mathematical formulation, the algorithm, a practical computation program, and some applications to abstract mathematical functions and simple chemical examples have been presented. In this article we give a short theoretical description and some practical criteria and measures for the convergence of the method and illustrate the principles and uses by numerical mathematical and chemical examples. 0 1996 by John Wiley & Sons, Inc. much computer time, one is usually satisfied with the knowledge of the reaction path (RP) and its stationary points. When determining RPs (or intrinsic reaction coordinates, IRCS),' the most popular and generally accepted local (or direct) meth-ods2-6 either follow the steepest descent path in both directions starting from a formerly determined saddle point (sp) toward the ma repre sented by the reactants and products, or use the