期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 109, 期 20, 页码 4632-4637出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp044616c
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- ICREA Funding Source: Custom
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-pi interactions.
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