Theory and computational method of interfacial sum frequency generation spectrosocpy

提出了振动和频产生光谱的理论和计算方法。我们进一步发展了包含四极效应和局域场效应的理论，并将复杂的理论和计算应用于各种液体界面，如水、电解液水溶液和有机液体表面。借助SFG理论和分子动力学模拟，揭示了界面的详细结构。

We have proposed the theory and computational methods of vibrational sum frequency generation spectroscopy. We further advanced the theory including quadrupole and local field effects, and applied the sophisticated theory and computation to various liquid interfaces, such as water, electrolyte aqueous solutions, and organic liquid surfaces. The detailed structure of interfaces have been revealed with the help of SFG theory and molecular dynamics simulation.