Modeling the global potential energy surface of the N + N2 reaction from ab initio data.
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.
Garcia
Ernesto
E
Departamento de Quimica Fisica, Universidad del Pais Vasco, Vitoria, Spain.
Saracibar
Amaia
A
Gómez-Carrasco
Susana
S
Laganà
Antonio
A