English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/9657
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:


Applications of analytic and geometry concepts of the theory of Calculus of Variations to the Intrinsic Reaction Coordinate model

AuthorsAguilar-Mogas, Antoni; Crehuet, Ramón ; Giménez, Xavier; Bofill, Josep M.
KeywordsReaction path
Intrinsic reaction coordinate
Weierstrass E-function
Hamilton-Jacobi equation
Monge Cone
Valley-Ridge inflection point
Issue Date21-Sep-2007
PublisherTaylor & Francis
CitationMolecular Physics 105(19-22): 2475-2492 (2007)
AbstractA mathematical analysis of several algorithms, for the integration of the differential equation associated to the Intrinsic Reaction Coordinate path, is performed. This analysis first shows that the Intrinsic Reaction Coordinate path can be derived from a variational problem, so that it has the properties of an extremal curve. Then, one may borrow the mathematical methods for the integration of extremal curves, to formulate new algorithms for the integration of the Intrinsic Reaction Coordinate path. One may use also this theoretical framework, to recast recently formulated algorithms based on direct minimization of an arbitrary curve, such as the Nudged Elastic Band Method or String Method. In this view a new algorithm is proposed. Finally, the theory of broken extremals is used to analyse an Intrinsic Reaction Coordinate path possessing a valley ridge inflection point.
Description17 pages, 6 figures.-- Dedicated in honor of Professor Peter Pulay on his 65th birthday.
Printed version published Oct 2007.
Publisher version (URL)http://dx.doi.org/10.1080/00268970701519762
Appears in Collections:(IQAC) Artículos
Files in This Item:
There are no files associated with this item.
Show full item record
Review this work

Related articles:

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.