关于最近液态水同位素替代中子衍射数据的逆蒙特卡罗研究
Reverse Monte Carlo investigations concerning recent isotopic substitution neutron diffraction data on liquid water
摘要：
虽然液态水已经通过（X射线和中子）衍射测量研究了几十年，但新的实验结果几乎每年都会出现。其原因是，无论是X射线，也不是中子衍射数据是微不足道的，以纠正和解释这种基本物质。由于X射线对氢有些不敏感，中子衍射（最常见的是H/D）同位素取代对于研究水的最重要特征至关重要：氢键。在这里，两个非常新的中子衍射数据集被认为是，都利用轻和重氢，$^1$ H和$^2$ H之间的对比，以不同的方式。反向蒙特卡罗结构建模用于构建大型结构模型，这些模型在实空间和倒易空间中尽可能与所有实验信息一致。该方法也被证明是有用的，揭示可能出现的小的不一致性，在初级数据处理过程中：对于一个中子数据集，它是分子的几何形状，可能不会保持在合理的范围内，而对于另一组，它是一个（复合）的径向分布函数，不能在相同的（高）水平建模为其他三个功能。然而，氢键周围的局部结构的细节似乎非常相同的两个数据集：最可能的氢键角是直的，和最近的氧邻居的中心氧原子占据近似四面体的位置。
英文摘要：
Although liquid water has been studied for many decades by (X-ray and neutron) diffraction measurements, new experimental results keep appearing, virtually every year. The reason for this is that neither X-ray, nor neutron diffraction data are trivial to correct and interpret for this essential substance. Since X-rays are somewhat insensitive to hydrogen, neutron diffraction with (most frequently, H/D) isotopic substitution is vital for investigating the most important feature in water: hydrogen bonding. Here, the two very recent sets of neutron diffraction data are considered, both exploiting the contrast between light and heavy hydrogen, $^1$H and $^2$H, in different ways. Reverse Monte Carlo structural modeling is applied for constructing large structural models that are as consistent as possible with all experimental information, both in real and reciprocal space. The method has also proven to be useful for revealing where possible small inconsistencies appear during primary data processing: for one neutron data set, it is the molecular geometry that may not be maintained within reasonable limits, whereas for the other set, it is one of the (composite) radial distribution functions that cannot be modeled at the same (high) level as the other three functions. Nevertheless, details of the local structure around the hydrogen bonds appear very much the same for both data sets: the most probable hydrogen bond angle is straight, and the nearest oxygen neighbours of a central oxygen atom occupy approximately tetrahedral positions.
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