title: Variational nature, integration, and properties of Newton reaction path.
abstract: The distinguished coordinate path and the reduced gradient following path or its equivalent formulation, the Newton trajectory, are analyzed and unified using the theory of calculus of variations. It is shown that their minimum character is related to the fact that the curve is located in a valley region. In this case, we say that the Newton trajectory is a reaction path with the category of minimum energy path. In addition to these findings a Runge-Kutta-Fehlberg algorithm to integrate these curves is also proposed.
authors.affiliation: Departament de Química Orgànica, Universitat de Barcelona, Barcelona, Spain. jmbofill@ub.edu
authors.forename: Josep Maria
authors.initials: JM
authors.lastname: Bofill
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Quapp