Vibrational Spectroscopy of Water

威斯康星州-麦迪逊大学的James Skinner获得了理论与计算化学项目的一项奖励，以开展水的几种光谱研究的理论模型开发研究。使用传统的频域红外和拉曼测量以及较新的测量新的实验数据正在研究，着眼于获得分子水平的理解的结构和动力学性质的水，从数据。Skinner和他的团队也在为液态水/蒸汽界面的和频产生光谱学开发类似的理论，并与稳态和最近的超快实验进行比较。后者涉及超临界水和冰的振动光谱的研究。水因其在生命系统和环境的关键进程中的作用而至关重要。 尽管它很简单，但它的性质，特别是在液相和固相（冰）中，却很复杂，尚未完全了解。 现代光谱学方法被用来探测这些性质的分子水平解释，斯金纳的工作有助于提供对这个非常重要的分子的解释和更深入的理解。 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。 这项工作正在通过PI参与针对代表性不足的少数群体的外联活动和发展关于水的巡回路演产生额外的广泛影响。

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.