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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Ab initio molecular dynamics and quasichemical study of H~+(aq)
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Ab initio molecular dynamics and quasichemical study of H~+(aq)

机译：H〜+（aq）的从头算分子动力学和准化学研究

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摘要

The excess proton in water, H~+(aq), plays a fundamental role in aqueous solution chemistry. Its solution thermodynamic properties are essential to molecular descriptions of that chemistry and for validation of dynamical calculations. Within the quasichemical theory of solutions those thermodynamic properties are conditional on recognizing underlying solution structures. The quasichemical treatment identifies H_3O~+ and H_2O_5~+ as natural inner-shell complexes, corresponding to the cases of n = 1, 2 water molecule ligands, respectively, of a distinguished H~+ ion. A quantum-mechanical treatment of the inner-shell complex with both a dielectric continuum and a classical molecular dynamics treatment of the outer-shell contribution identifies the latter case (the Zundel complex) as the more numerous species. Ab initio molecular dynamics simulations, with two different electron density function-als, suggest a preponderance of Zundel-like structures, but a symmetrical ideal Zundel cation is not observed.
机译：水中过量的质子H〜+（aq）在水溶液化学中起着基本作用。它的溶液热力学性质对于该化学分子描述和动力学计算验证至关重要。在溶液的准化学理论中，这些热力学性质取决于识别潜在的溶液结构。准化学处理将H_3O〜+和H_2O_5〜+识别为天然内壳配合物，分别对应于特定H〜+离子的n = 1，2个水分子配体。用介电连续体对内壳复合物进行量子力学处理以及对外壳的贡献进行经典的分子动力学处理都将后一种情况（Zundel络合物）确定为种类更多。具有两个不同电子密度函数的从头算分子动力学模拟表明，Zundel样结构占优势，但未观察到对称的理想Zundel阳离子。

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