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The Short N−F Bond in N 2 F + and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N 2 X + , NF 3 X + , and NH 3 X + (X = F, H)

✍ Scribed by Bickelhaupt, F. Matthias; DeKock, Roger L.; Baerends, Evert Jan

Book ID
126114972
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
101 KB
Volume
124
Category
Article
ISSN
0002-7863

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✍ Nancy J.S. Peters 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 240 KB

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 complet