Issue 18, 2008

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.

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

Article information

Article type
Paper
Submitted
14 Jan 2008
Accepted
26 Feb 2008
First published
18 Mar 2008

Phys. Chem. Chem. Phys., 2008,10, 2552-2558

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

E. Garcia, A. Saracibar, S. Gómez-Carrasco and A. Laganà, Phys. Chem. Chem. Phys., 2008, 10, 2552 DOI: 10.1039/B800593A

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