Theoretical Studies of Spectral Signatures of Large Amplitude Vibrational Motions

华盛顿大学的Anne B.McCoy获得了化学理论、模型和计算方法以及化学结构、动力学和机理-化学部门计划的支持，该计划旨在开发水的光谱测量与其结构和其他性质之间的关系的理论和计算研究。尽管水对化学(和生命)至关重要，但水的结构和性质仍有许多方面是科学家们不了解的。麦考伊博士的研究重点是水分子、水团或包括离子的水团的小集合体。通过专注于较小的组装，麦考伊博士可以对星系团的结构以及它们如何与光相互作用进行详细的原子学研究，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，使这种研究成为可能。通过与耶鲁大学、宾夕法尼亚州立大学和佐治亚大学的实验小组密切合作，她能够测试她的模型。麦考伊博士和她的合作者一起，能够从可用的测量中梳理出对这些星系团的结构和性质的见解。麦考伊博士致力于培养下一代化学家的活动。除了指导她所在研究小组中来自不同背景的学生外，她还为与她所在小组合作的每个小组的研究生提供指导。她还每年组织几次研讨会、研讨会或会议，并以这些会议为论坛，促进早期职业科学家的发展。在这项工作中，Anne McCoy教授正在开发所需的理论和计算工具，以了解大规模振动的光谱特征与潜在的分子间和分子内相互作用之间的联系，重点是水簇合物和离子掺杂的水簇合物。这些系统都有相当大的实验兴趣，但大幅度的运动使光谱的解释具有挑战性。McCoy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不同相关的挑战。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。McCoy博士工作的一个中心主题是深入了解水团簇和分子(如Criegee中间体)中大规模振动运动的光谱后果，其性质在模拟大气过程中具有重要意义。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.