Hydrogen-bond structure and anharmonicity in croconic acid.
Hydrogen-bond structure and anharmonicity in croconic acid.
复制标题
克罗康酸的氢键结构和非和谐性。
DOI：
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
F. Fernandez
中科院分区：
文献类型：
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作者：
S. Mukhopadhyay;M. Gutmann;F. Fernandez
用第一性原理分子动力学模拟和中子散射实验研究了在4-400K温度范围内巴豆酸的结构和潜在的振动运动，计算得到的羟基键距离在实验测定的键长的4%以内。利用大规模分子动力学模拟研究了温度相关结构。从计算的径向分布函数中发现，与O···H和O···O关联的中程有序受到温度升高的影响，但该材料的特征长程层状结构保持不变。通过分子动力学模拟计算了氢键的非谐性，结果表明O-H伸缩频率相对于准谐振态有约50 cm(-1)的红移。这一变化表明了固体巴豆酸中氢键的非谐修正的重要性。
First-principles molecular dynamics simulations and neutron-scattering experiments have been employed to investigate the structure and underlying vibrational motions in croconic acid as a function of temperature over the range 4-400 K. Calculated hydroxyl-bond distances were within 4% of the experimentally determined bond lengths. Temperature-dependent structures have been explored using large-scale molecular dynamics simulations. From the calculated radial distribution functions, it is found that medium-range order associated with O···H and O···O correlations are affected by an increase in temperature, yet the characteristic long-range layered structure of this material remains unaltered. Hydrogen-bond anharmonicity has been assessed from the molecular dynamics simulations, showing a red shift of ca. 50 cm(-1) of the O-H stretch frequency relative to quasi-harmonic results. This shift shows the importance of anharmonic corrections on hydrogen bonds in solid croconic acid.
使用中子散射和第一性原理密度泛函理论研究固体克罗康酸中的铁电行为
影响因子：
2.3
作者：
Mukhopadhyay S
通讯作者：
Mukhopadhyay S