Theoretical study on cooperative and extra-additive behavior of hydrogen-bonded clusters |
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| Authors: | TANG Junhui CHEN Penglei Zhen Zhen LIU Xinhou |
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| Affiliation: | Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, |
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| Abstract: | The stabilization energy  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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| Keywords: | hydrogen-bonded DF methods non-additive or cooperative behavior. |
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