The stabilization energy $\Delta E\left( n \right)$ 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...The stabilization energy $\Delta E\left( n \right)$ 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.展开更多
基金Acknowledegements This work was supported by the "Nineth-five" Important Project of the National Natural Science Foundation of China(Grant No. 29992590) and the National Important Basic R & S Project (Grant No. G1999022501).
文摘The stabilization energy $\Delta E\left( n \right)$ 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.
