Theoretical study of the N-10 clusters without double bonds

Quantum chemical ab initio methods have been used to examine nine N-10 clus ters without double bonds. In additional to the three N-10 isomers previous ly studied in the literature, six new N-10 structures were investigated. Fu lly geometry optimization, harmonic vibrational frequency, and thermodynami cs calculation of nine different N-10 molecules were performed at the RHF/6 -31G*, B3LYP/6-31G*, and MP2/6-31G* levels. All of the nine structures were found to be local minima on the energy hypersurface at the RHF/6-31G* leve l, whereas eight structures are stable at the B3LYP/6-31G* level. At the MP 2/6-31G* level, seven local minima were found. They would be potential high -energy density material (HEDM). According to the results presented herein, the structure N-10[V(C-2v)] is the most stable molecule of all the N-10 cl usters without double bonds. (C) 2001 John Wiley & Sons, Inc.