Algorithm to evaluate rate constants for polyatomic chemical reactions. I. Theory and computational details

Autor:	Xavier Giménez, Josep Maria Bofill, Javier González
Rok vydání:	2007
Předmět:	Computational Mathematics Partial differential equation Reaction rate constant Density distribution Liouville equation Polyatomic ion Potential energy surface Flux General Chemistry Algorithm Chemical reaction Mathematics
Zdroj:	Journal of Computational Chemistry. 28:2102-2110
ISSN:	1096-987X 0192-8651
DOI:	10.1002/jcc.20728
Popis:	A classical reaction path, Liouville algorithm, as previously developed by the authors, has been reformulated in a more efficient form, based on the time-dependent first integral method from the theory of partial differential equations. Both the theory and computational details are presented. The formulation is based on solving the complete rate constant problem, concerning both the density distribution as well as the reactive flux, by means of solving the classical Liouville equation. The numerical implementation is discussed in detail, including some specifics concerning the reaction path calculation. The formulation is tested with the well-known Müller-Brown bidimensional potential energy surface.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cde4d2e6adcd36a5504c743514588ce https://doi.org/10.1002/jcc.20728 Zobrazit plný text záznamu Plný text