ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Various nitrogen clusters, Nx, are selected for the present theoretical study. The number of nitrogen atoms chosen in this work varies from x = 8 to x = 32. PM3, which is known as one of the best semiempirical methods, is selected for the self-consistent molecular orbital calculations. The geometrical optimization, vibrational frequencies, and thermochemical computations are all involved for various types of molecular nitrogen clusters. The results show that all Nx's belong to the category of stable high-energy compounds. Comparison of average bond energy and delocalization energy of all cases reveals that N20(Ih symmetry) is the most stable molecule among all the nitrogen clusters studied. In addition, our results show five-membered rings are the most favored in the structures of nitrogen clusters (Nx). © 1996 John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
