Theoretical Studies of Spectral Signatures of Large Amplitude Vibrational Motions

安妮B。华盛顿大学的麦考伊获得了化学系化学理论、模型和计算方法以及化学结构、动力学和机理-A项目的奖项，以发展水的光谱测量与其结构和其他性质之间关系的理论和计算研究。尽管水是化学（和生命）的中心，但水的结构和性质有许多方面是科学家不了解的。 麦考伊博士的研究重点是水分子、团簇或包含离子的水团簇的小集合体。 通过专注于较小的组件，麦考伊博士可以对集群的结构以及它们如何与光相互作用进行详细的原子研究，其中包括重要的量子力学效应。 她的工作重点是开发理论模型和计算工具，使这种调查。 通过与耶鲁大学、宾夕法尼亚州立大学和格鲁吉亚大学的实验小组密切合作，她能够测试她的模型。 沿着她的合作者们，麦考伊博士能够从现有的测量数据中梳理出对这些星系团的结构和性质的见解。麦考伊博士从事的活动侧重于下一代化学家的发展。除了指导来自不同背景的研究小组的学生外，她还一直是与她的小组合作的每个小组的研究生的导师。她每年还组织几次研讨会，研讨会或会议，并利用这些会议作为促进早期职业科学家发展的论坛。 在这项工作中，教授安妮麦考伊正在开发的理论和计算工具，以了解大振幅振动运动的光谱特征和潜在的分子间和分子内相互作用之间的联系，重点是水的集群和离子掺杂的水集群。 这些系统具有相当大的实验意义，但大幅度的运动使得光谱的解释具有挑战性。 麦考伊博士的工作重点是开发扩散蒙特卡罗方法的扩展，以解决与分子间和分子内运动的时间尺度差异相关的挑战。 此外，受扩散蒙特卡罗模拟的启发，麦考伊博士正在开发和应用降维方法来解释振动光谱。 麦考伊博士工作的一个中心主题是提供对水团簇以及分子（如Criegee中间体）中大振幅振动运动的光谱后果的见解，其性质在模拟大气过程中很有意义。该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的知识价值和更广泛的影响审查标准进行评估来支持。

Anne B. McCoy of the University of Washington is supported by an award from the Chemical Theory, Models and Computational Methods and the Chemical Structure, Dynamics and Mechanisms-A programs in the Division of Chemistry to develop theoretical and computational studies of the relationships between spectroscopic measurements of water and its structure and other properties. Despite its centrality to chemistry (and to life), there are many aspects of the structure and properties of water that scientists do not understand. Dr. McCoy's research focuses on small assemblies of water molecules, clusters, or water clusters that include an ion. By focusing on smaller assemblies, Dr. McCoy can perform detailed atomistic studies on the structures of the clusters and how they interact with light, which includes important quantum mechanical effects. Her work focuses on developing theoretical models and computational tools that enable such investigations. By working closely with experimental groups at Yale University, Pennsylvania State University and the University of Georgia, she is able to test her models. Along with her collaborators, Dr. McCoy is able to tease out insights into the structure and properties of these clusters from the available measurements. Dr. McCoy engages in activities that focus on development of the next generation of chemists. In addition to mentoring the students in her research group who come from diverse backgrounds, she has been a mentor to graduate students in each of the groups with whom her group collaborates. She also organizes several symposia, workshops or conferences each year, and uses these meetings as a forum to promote the development of early career scientists. In this work, Professor Anne McCoy is developing the theoretical and computational tools required to understand connections between the spectral features of large amplitude vibrational motions and the underlying inter- and intramolecular interactions, with a focus on water clusters and ion-doped water clusters. These are systems of considerable experimental interest, but the large amplitude motions make the interpretation of the spectra challenging. Dr. McCoy's work focuses on developing extensions to Diffusion Monte Carlo approaches to address challenges related to the difference in the time scales for the inter- and intramolecular motions. In addition, inspired by insights gained from the Diffusion Monte Carlo simulations, Dr. McCoy is developing and applying reduced dimensional approaches for interpreting vibrational spectra. A central theme of Dr. McCoy's work is in providing insights into the spectral consequences of large amplitude vibrational motions in water clusters as well as molecules, like the Criegee intermediate, the properties of which are of interest in modeling atmospheric processes.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.