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- W2162227217 abstract "Ab initio calculations at HF, MP2 levels of theory with 6-311G* basis set in combination with counterpoise procedure for BSSE correction have been performed on difluoroamine clusters consisting of up to four molecules. The dimer, trimer and tetramer were all found to exhibit two minima. There are two types of clusters: cyclic and chain. The corrected bond energies are 9.19, 19.22 and 33.67 kJ/mol at the MP2/6-311G*//HF/6-311G* level for the more stable dimer, trimer and tetramer, respectively. The contribution of cooperative effect to the interaction energy is quite significant in the cyclic clusters, but negligible in the chain ones. There exist H-bonds which involve six and eight F⋅⋅⋅H contacts at ca. 0.23–0.24 nm in cyclic trimer and cyclic tetramer, respectively. The intermolecular interaction is an exothermic process under 400.0 K accompanied by a decrease in the probability of complex formation, and the interactions become weak as temperature increases." @default.
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- W2162227217 date "2002-12-01" @default.
- W2162227217 modified "2023-09-24" @default.
- W2162227217 title "Ab Initio Study on Interactions in Difluoroamine Clusters from one to four Molecules" @default.
- W2162227217 doi "https://doi.org/10.1002/prep.200290001" @default.
- W2162227217 hasPublicationYear "2002" @default.
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