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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Combined QM/MM MD Study of HCOO~--Water Hydrogen Bonds in Aqueous Solution
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Combined QM/MM MD Study of HCOO~--Water Hydrogen Bonds in Aqueous Solution

机译：HCOO〜-水氢键在水溶液中的QM / MM MD组合研究

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摘要

Characteristics of HCOO~--water hydrogen bonds in dilute aqueous solution have been investigated by means of combined HF/MM and B3LYP/MM molecular dynamics simulations, in which the central HCOO~- and its surrounding water molecules were treated at HF and B3LYP levels of accuracy, respectively, using DZV+ basis set. Both HF/MM and B3LYP/MM simulations supply information that the hydrogen bonds between HCOO~- oxygens and first-shell waters are relatively strong, that is, compared to the water-water hydrogen bonds. Regarding to the HF/MM and B3LYP/MM trajectories, it is observed that first-shell waters are either "loosely" or "tightly" bound to their respective HCOO~- oxygen atoms, showing large fluctuations in the hydration number, varying from 2 to 6 (HF/MM) and 1 to 5 (B3LYP/MM), with the prevalent value of 3. Comparing the HF and B3LYP methods for the description of QM treated region, the first one leads to slightly too weak and thus longer hydrogen bonds, while the latter predicts them stronger but with the wrong dynamical data.
机译：通过结合HF / MM和B3LYP / MM分子动力学模拟研究了稀水溶液中HCOO〜-水氢键的特征，其中在HF和B3LYP水平下对中心HCOO〜-及其周围的水分子进行了处理。精度，分别使用DZV +基集。 HF / MM和B3LYP / MM模拟均提供信息，表明HCOO--氧与第一层水之间的氢键相对较强，即与水-水氢键相比。关于HF / MM和B3LYP / MM轨迹，可以观察到第一壳水“松散地”或“紧密地”结合到它们各自的HCOO〜-氧原子上，显示出水合数的较大波动，范围为2至6（HF / MM）和1至5（B3LYP / MM），流行值为3。将HF和B3LYP方法用于描述QM处理区域的方法进行比较，第一个方法导致略微太弱，从而导致更长的氢键，虽然后者预测它们会更强，但是具有错误的动态数据。

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