The low-lying potential energy hypersurfaces of N3

PHYS 619

Ioannis Kerkines, ikerkin@emory.edu1, Zhi Wang, zwang6@emory.edu1, Keiji Morokuma, morokuma@emory.edu1, and Peng Zhang, pezhang@cfa.harvard.edu2. (1) Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, 1515 Dickey Dr, Atlanta, GA 30322, (2) Institute for Theoretical Atomic, Molecular and Optical Physics (ITAMP), Harvard-Smithsonian Center for Astrophysics, Harvard University, 60 Garden St., MS-14, Cambridge, MA 02138
Polynitrogen (Nx) compounds are species generally predicted to be unstable with respect to dissociation to N2 molecules, however, many of these dissociations are “protected” by barriers of several kcal/mol, rendering some of these species “metastable”, and therefore interesting as promising high-energy density materials (HEDMs).

The azide radical (N3) is one of the smallest such compounds, however most studies in the literature revolve around its ground state surface. In this work, we use the MRCI and MRCI+Q methods in order to examine the full ground and low-lying doublet potential energy hypersurfaces of N3. Stationary points are characterized and hypersurfaces are fitted to a 9th-degree polynomial employing a grid of approximately 1000 calculated energy points.

 

PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008