Theoretical study of the N10 clusters without double bonds

Abstract

Quantum chemical ab initio methods have been used to examine nine N10 clusters without double bonds. In additional to the three N10 isomers previously studied in the literature, six new N10 structures were investigated. Fully geometry optimization, harmonic vibrational frequency, and thermodynamics calculation of nine different N10 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* level, whereas eight structures are stable at the B3LYP/6-31G* level. At the MP2/6-31G* level, seven local minima were found. They would be potential high-energy density material (HEDM). According to the results presented herein, the structure N10[V(C2v)] is the most stable molecule of all the N10 clusters without double bonds. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 34–43, 2001