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Lanthanum ferrite membranes in ammonia oxidation: Opportunities for ‘pocket-sized’ nitric acid plants

Several complexes of benzene with cations, hexafluorobenzene with anions, 1,3,5-trifluorobenzene with cations and anions, and s-triazine with cations and anions have been evaluated and compared at the MP2 and resolution of the identity MP2 (RI-MP2) levels. The RI-MP2 method is considerably faster than the MP2 and the interaction energies and equilibrium distances are almost identical for both methods. A similar result is found when comparing DFT and density fitting DFT (DF-DFT) levels. Therefore RI-MP2 and DF-DFT methods are well suited for the study of ion-π interactions.

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J. Pérez-Ramírez, B. Vigeland

Catal. Today 2005, 105, 436-442
DOI: Go to the journal

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