Vibrational Spectroscopy of Water

威斯康星大学麦迪逊分校的詹姆斯·斯金纳（James Skinner）获得了理论与计算化学项目的一项奖励，为水的几种光谱研究开发了理论模型。利用传统的频域红外和拉曼测量以及更新的测量方法，人们正在研究新的实验数据，以期从数据中获得对水的结构和动力学特性的分子水平的理解。斯金纳和他的团队也在开发一个类似的理论，用于液态水/蒸汽界面的和频产生光谱，并与稳态和最近的超快实验进行比较。后者涉及对超临界水和冰的振动谱的研究。水在生命系统和环境的关键过程中发挥着至关重要的作用。尽管它很简单，但它的性质，特别是在液体和固体（冰）阶段，是复杂的，还没有完全理解。现代光谱学方法被用于探测这些性质的分子水平解释，斯金纳的工作有助于提供解释和对这种非常重要的分子的更深层次的理解。因此，这项工作具有广泛的影响，因为它揭示了许多其他科学领域现象的基础。这项工作还产生了更广泛的影响，因为PI参与了向代表性不足的少数群体开展的外联活动，并举办了关于水的巡回路演。

James Skinner of the University of Wisconsin - Madison is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of theoretical models for several spectroscopic investigations of water. New experimental data using both traditional frequency-domain infrared and Raman measurements as well as newer measurements are being studied with an eye to obtaining a molecular-level understanding of the structural and dynamical properties of water that follow from the data. Skinner and his group are also developing a similar theory for sum-frequency generation spectroscopy of the liquid water/vapor interface and comparing to steady state and recent ultrafast experiments. The latter involves a study of the vibrational spectra of supercritical water and ice. Water is of utmost importance through its role in processes key to living systems and the environment. Despite its simplicity, its properties, particularly in the liquid and solid (ice) phases, are complex and not fully understood. Modern spectroscopic methods are being used to probe for molecular-level explanations of these properties and Skinner's work is helping to provide explanations and deeper understandings of this all-important molecule. The work is, thus, having a broad impact as it reveals the basis of phenomena in many other fields of science. The work is having an additional broad impact through the PI's participation in outreach activities to under-represented minorities and the development of a traveling road show on water.