Orientational correlations in molecular liquid SnI4.
Orientational correlations in molecular liquid SnI4.
复制标题
分子液体 SnI4 中的取向相关性。
DOI：
10.1063/1.2965820
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发表时间：
2008
期刊：
影响因子：
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通讯作者：
S. Kohara
中科院分区：
文献类型：
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作者：
L. Pusztai;S. Pothoczki;S. Kohara
用反蒙特卡罗(RMC)模拟方法解释了液体四碘化锡(SnI(4))的总散射结构因子。从RMC提供的与实验结果在误差范围内一致的粒子坐标集，可以计算出表征分子相互取向随分子中心距离变化的偏径向分布函数和关联函数。有趣的是，与对称的XCL(4)分子的液体相比，相邻分子的角对面(或“阿波罗”)型取向在液体SnI(4)中发生了显著的(约20%)。通过与硬球蒙特卡罗模拟得到的参照系的比较，我们证明了液体SnI(4)中的分子间二体关联主要由排除体积(空间)效应决定，即分子间两体相互作用只起到很小的作用。另一方面，由于参照系和“实”系在方位关联方面的巨大差异，高阶相互作用是不可或缺的。这一特征可以解释SnI(4)在高压下极其丰富的相行为。
The total scattering structure factor of liquid tin tetraiodide (SnI(4)) has been interpreted by means of reverse Monte Carlo (RMC) modeling. From the sets of particle coordinates provided by RMC, which are consistent with experimental results within errors, partial radial distribution functions as well as correlation functions characterizing mutual orientations of molecules as a function of distance between molecular centers can be calculated. Interestingly and very much in contrast to liquids of symmetric XCl(4) molecules, the corner-to-face (or "Apollo")-type orientation of neighboring molecules has a significant (about 20%) occurrence in liquid SnI(4). Via comparison with a reference system, obtained by hard sphere Monte Carlo simulation, we demonstrate that intermolecular two-body correlations in liquid SnI(4) are determined largely by excluded volume (steric) effects; that is, intermolecular two-body interactions play only a minor role. On the other hand, as it is manifested in the large difference between the reference and "real" systems in terms of the orientational correlations, higher order interactions are indispensable. This feature can explain the extremely rich phase behavior of SnI(4) at high pressures.
A. Ohmura、N. Hamaya、K. Sato、C. Okawa、M. Isshiki 和 Y. Ohishi：“J. Phys. : Condensed Matter 中 SnI_4 高压非晶相的结构分析（待发表）”
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