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Ab initio study of the isoelectronic series N3−, N2O and N2F+: Predicting the bond lengths in N2F+

✍ Scribed by Nancy J.S. Peters

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 240 KB
Volume: 142
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)87253-6

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✦ Synopsis

In view of the experimental determination of the NF bond length in NF: by Christe et al. (197 1) it is worthwhile to attempt to predict the NF bond length in N2 F+ , the NF bond with the largest known NF force constant. Calculations at the HF/4-3 1 G, HF/6-3 lG* and MP2/6-3 IG* levels were completed for NT ! NzO, and N,F+ and the optimized bond lengths were compared to those estimated using Lewis structures. An estimate was also made of the heat of formation of N2F+ which is in excellent agreement with the experimental value.

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