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Ab Initio Studies of the [AX]2 Spin Systems of cis- and trans-N2F2

✍ Scribed by Michał Jaszuński; Trygve Helgaker; Kenneth Ruud

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 394 KB
Volume: 34
Category: Article
ISSN: 0749-1581
DOI: 10.1002/(sici)1097-458x(199608)34:8<646::aid-omr947>3.0.co;2-5

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio calculations of all indirect spin-spin coupling constants in the cis and tvans isomers of N,F, are discussed. The accuracy of the theoretical results is estimated and their values are compared with recent experimental data. Ab initio calculated values can be helpful in the analysis of the spectrum of [AX]z spin systems as they are sufficiently accurate and provide information not available from experiment.

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