Recent progress in theoretical analysis of vibrational sum frequency generation spectroscopy.
Recent progress in theoretical analysis of vibrational sum frequency generation spectroscopy.
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DOI：
10.1039/b808110g
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发表时间：
2008-09
期刊：
影响因子：
--
通讯作者：
A. Morita;T. Ishiyama
中科院分区：
文献类型：
--
作者：
A. Morita;T. Ishiyama
本文综述了分子动力学模拟中振动和频产生（SFG）谱的计算分析。该分析可以将实验SFG光谱与分子模拟得到的微观界面结构进行直接比较，从而省去了观测光谱的经验拟合程序。在理论公式中，基于能量表示和时间表示两种方法计算界面的频率相关非线性磁化率。在水界面上的应用揭示了许多关于电解质界面局部结构和SFG光谱解释的新见解。
This article summarizes the computational analysis of the vibrational sum frequency generation (SFG) spectroscopy with molecular dynamics simulation. The analysis allows direct comparison of experimental SFG spectra and microscopic interface structure obtained by molecular simulation, and thereby obviates empirical fitting procedures of the observed spectra. In the theoretical formulation, the frequency-dependent nonlinear susceptibility of an interface is calculated in two ways, based on the energy representation and time-dependent representation. The application to aqueous interfaces revealed a number of new insights into the local structure of electrolyte interfaces and the interpretation of SFG spectroscopy.