Modeling the global potential energy surface of the N + N2 reaction from ab initio data

Phys Chem Chem Phys. 2008 May 14;10(18):2552-8. doi: 10.1039/b800593a. Epub 2008 Mar 18.

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.

Publication types

  • Research Support, Non-U.S. Gov't