Abstract
The stabilization energy Δ e ( n ) and four typical properties of hydrogen bond F—H…F in chain-like and cyclic (HF) n clusters ( n = 1—5) have been calculated using MP2 and three DF levels of theory with the Gaussian 98 program, and 6-31++G** bases set. The results demonstrate that the extra-additive or cooperative behavior in (HF) n clusters is very obvious. In addition, we studied much larger chain-like (HF) n ( n = 6, 9, 12, 18, 24) clusters using one of these DF methods.
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