DFT Calculation of Intermolecular Nuclea
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Alessandro Bagno; Giacomo Saielli; Gianfranco Scorrano
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Article
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2001
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John Wiley and Sons
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English
⚖ 75 KB
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A small but detectable intermolecular spin-spin coupling (J ) is predicted by density functional calculations on van der Waals bonded dimers like methane-benzene and benzene-benzene, as shown in the picture.