New molecular models, parameterized to ab initio calculations, were developed to describe HBr and HI at the air-water interface. These were used to compare how the air-water interface influenced dissociation of NaX and HX, with X being Cl, Br, or I, and also their propensity for the interface. The polarizable multistate empirical valence bond method, which explicitly describes proton sharing, was used to model HX. Results showed that the air-water interface suppressed HX dissociation from a contact ion pair to a solvent separated to a greater degree than NaX dissociation. Furthermore, HX had a greater propensity for the interface than NaX, which was a consequence of the hydronium ion having a greatest interfacial activity of all species studied. As a consequence of this, the average configuration of dissociated HX, while in both contact ion and solvent separated ion pairs near the air-water interface, is with the dissociated hydrogen oriented more towards the air than the X atom.

中文翻译：

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空气-水界面处的卤化钠和卤化氢比较

新的分子模型，参数化为 从头算起， 用来描述空气中的HBr和HI 界面。 这些用来比较空气中的水 界面 受影响的 离解 NaX和HX的定义，其中X为Cl，Br或I，以及它们对 界面。 可极化的多态经验价键方法，该方法明确描述了 质子共享，用于建模HX。结果表明，空气-水界面 抑制HX 离解 从接触离子对到 溶剂 分离程度比NaX大 离解。 此外，HX对于 界面NaX比NaX更重要，这是水合氢离子在所有研究物种中具有最大的界面活性的结果。因此，在接触离子和溶剂 靠近空气-水的分离离子对 界面， 与离解的氢比X原子更朝向空气。