Vibrational Spectroscopy of Water

威斯康星大学麦迪逊分校的詹姆斯·斯金纳得到了理论和计算化学项目颁发的奖项的支持，以开展对水的几种光谱调查的理论模型开发的研究。正在研究使用传统的频域红外和拉曼测量以及较新的测量的新的实验数据，以期在分子水平上了解根据这些数据得出的水的结构和动力学性质。斯金纳和他的团队还在开发一种类似的理论，用于液态水/蒸汽界面的和频产生光谱，并将其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光谱的研究。水在对生命系统和环境至关重要的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)相中的性质，是复杂的，还没有完全了解。现代光谱方法正在被用来探索这些性质的分子水平的解释，斯金纳的工作正在帮助提供解释和对这个非常重要的分子的更深层次的理解。因此，这项工作产生了广泛的影响，因为它揭示了许多其他科学领域的现象的基础。这项工作还产生了更广泛的影响，因为国际和平协会参与了对代表不足的少数民族的外联活动，并开展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.