ISSN:
1432-2234
Keywords:
Key words: Nitrogen clusters – Ab initio molecular orbital calculation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. Ab initio molecular orbital calculations for N9, N− 9 and N+ 9 isomers were carried out at the HF/ 6-31G*, B3PW91/6-31G*, B3LYP/6-31G* and MP2/ 6-31G* levels of theory. Stable equilibrium geometric structures were determined by harmonic vibrational frequency analyses at the HF/6-31G*, B3PW91/6-31G* and B3LYP/6-31G* levels of theory. The most stable free-radical N9 cluster is structure 1 with C 2 v symmetry and that of anion N− 9 is structure 3 with C s symmetry. Only one stable structure of the N+ 9 cation with C 2 v symmetry was predicted. Their potential application as high-energy-density materials has been examined.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002149900111
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