title: Modeling the global potential energy surface of the N + N2 reaction from ab initio data.
abstract: A new global potential energy surface for the N + N2 exchange reaction has been built from ab initio data. To overcome the difficulty of carrying out ab initio calculations for a large set of geometries the alternative strategy of fitting the minimum energy paths of the surface and their angular dependence using a modified LAGROBO functional form has been adopted. In this way we have been able to reproduce all the main features of the potential using a fairly small set of ab initio values.
authors.affiliation: Departamento de Quimica Fisica, Universidad del Pais Vasco, Vitoria, Spain.
authors.forename: Ernesto
authors.initials: E
authors.lastname: Garcia
authors.forename: Amaia
authors.initials: A
authors.lastname: Saracibar
authors.forename: Susana
authors.initials: S
authors.lastname: Gómez-Carrasco
authors.forename: Antonio
authors.initials: A
authors.lastname: Laganà