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Comparisons of the theoretical calculation of nitrogen clusters by semiempirical MO method

✍ Scribed by Cheng Chen; Kuang-Chung Sun

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 628 KB
Volume: 60
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)60:7<1709::aid-qua54>3.0.co;2-s

No coin nor oath required. For personal study only.

✦ Synopsis

Various nitrogen clusters, N,, 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 N,'s belong to the category of stable high-energy compounds. Comparison of average bond energy and delocalization energy of all cases reveals that N2,(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 (N,).

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