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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electron and hydrogen transfer in small hydrogen fluoride anion clusters
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Electron and hydrogen transfer in small hydrogen fluoride anion clusters

机译：小氟化氢阴离子簇中的电子和氢转移

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摘要

A new stable structure has been found for the anion clusters of hydrogen fluoride. The ab initio method was used to optimize the structures of the (HF)_3~-, (HF)_4~-, (HF) _5~-, and (HF)_6~- anion clusters with an excess "solvated" electron. Instead of the well-known "zig-zag" (HF)_n~- structure, a new form, (HF)_(n-1)F-???H, was found with lower energy. In this new form, the terminal hydrogen atom in the (HF)_n~- chain is separated from the other part of the cluster and the inner hydrogens transfer along the hydrogen bonds toward the outside fluoride. The negative charge also transfers from the terminal HF molecule of the chain to the center fluoride atoms. The (HF)_n~- clusters for n = 4, 5, and 6 have not yet been observed experimentally. These results should assist in the search for these systems and also provide a possible way to study the proton and electron transfer in some large hydrogen bonding systems.
机译：已发现氟化氢阴离子簇的新的稳定结构。从头算方法用于优化具有过量“溶剂化”电子的（HF）_3〜-，（HF）_4〜-，（HF）_5〜-和（HF）_6〜-阴离子簇的结构。代替了众所周知的“之字形”（HF）_n〜-结构，发现了一种具有较低能量的新形式（HF）_（n-1）F-??? H。在这种新形式中，（HF）_n--链中的末端氢原子与团簇的另一部分隔开，内部氢沿氢键向外部氟化物转移。负电荷也从链的末端HF分子转移到中心氟原子。尚未通过实验观察到n = 4、5和6的（HF）_n〜-团簇。这些结果将有助于寻找这些系统，并提供一种可能的方法来研究某些大型氢键系统中的质子和电子转移。

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