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Nuclear magnetic resonance spin–spin coupling constants from coupled perturbed density functional theory

✍ Scribed by Sychrovský, Vladimı́r; Gräfenstein, Jürgen; Cremer, Dieter


Book ID
120493001
Publisher
American Institute of Physics
Year
2000
Tongue
English
Weight
475 KB
Volume
113
Category
Article
ISSN
0021-9606

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Finite perturbation theory for nuclear s
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Nuclear spin coupling constants are calculated using approximate SCF wavehmctions and a finite perturbation method. The results reproduce many of the experimental features and trends of coupIing constants for carbon and hydrogen. We are developing a simple theoretical method