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Polarizability of the nitrate anion and its solvation at the air/water interface

机译：硝酸根阴离子的极化性及其在空气/水界面处的溶剂化

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The anisotropic molecular polarizability of the nitrate anion and its decomposition into atomic contributions is studied using ab initio quantum chemistry and the Atoms in Molecules theory. Aqueous solvation of NO3- in interfacial environments is investigated by a Car-Parrinello molecular dynamics simulation of a cluster, and classical molecular dynamics of an extended slab system with bulk interfaces using a polarizable force field based on the Atoms in Molecules analysis. Both in aqueous clusters and in systems with extended interfaces the nitrate anion clearly prefers interfacial over bulk solvation. This is primarily due to its large value of molecular polarizability, the gas phase value of which is reduced by only 5-10% in the aqueous environment. For polarizable force field simulations of ionic solvation, we recommend to cast the NO3- polarizability into three equal contributions of roughly 1.3 Angstrom(3) placed on the oxygen atoms of the anion. [References: 41]
机译：利用从头算量子化学和分子中的原子理论，研究了硝酸根阴离子的各向异性分子可极化性及其分解成原子的贡献。通过对簇的Car-Parrinello分子动力学模拟以及基于分子分析中可极化力场的可极化力场，对具有本体界面的扩展平板系统的经典分子动力学，研究了界面环境中NO3-的水溶剂化作用。无论是在水簇中还是在具有扩展界面的系统中，硝酸根阴离子显然更喜欢界面而不是整体溶剂化。这主要是由于其分子极化率值大，在水性环境中其气相值仅降低了5-10％。对于离子化溶剂的极化力场模拟，我们建议将NO3-极化率转换成三个相等的贡献，分别置于阴离子的氧原子上，约为1.3埃（3）。 [参考：41]

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