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Theoretical Studies of Spectral Signatures of Large Amplitude Vibrational Motions

大振幅振动运动谱特征的理论研究

基本信息

批准号：
1856125
负责人：
Anne McCoy
金额：
$ 50万
依托单位：
University of Washington
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2019
资助国家：
美国
起止时间：
2019-09-01 至 2023-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1856125&HistoricalAwards=false
关键词：
Theoretical Studies Spectral Signatures Large

项目摘要

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.

华盛顿大学的 Anne B. McCoy 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 项目的奖项支持，以开展水的光谱测量及其结构和其他性质之间关系的理论和计算研究。尽管水对于化学（以及生命）至关重要，但科学家们对水的结构和性质的许多方面仍不了解。麦考伊博士的研究重点是水分子、水簇或包含离子的水簇的小组装体。通过专注于较小的组件，麦考伊博士可以对团簇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支持此类研究的理论模型和计算工具。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。麦考伊博士与她的合作者一起，能够从现有的测量结果中梳理出对这些簇的结构和特性的见解。麦考伊博士从事关注下一代化学家发展的活动。除了指导研究小组中来自不同背景的学生外，她还担任与她的小组合作的每个小组的研究生的导师。她每年还组织多次研讨会、讲习班或会议，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，Anne McCoy 教授正在开发理解大幅度振动运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所需的理论和计算工具，重点是水簇和离子掺杂水簇。这些系统具有相当大的实验意义，但大幅度运动使得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差异相关的挑战。此外，受到扩散蒙特卡罗模拟中获得的见解的启发，McCoy 博士正在开发并应用降维方法来解释振动光谱。麦考伊博士工作的中心主题是深入了解水团簇和分子（如 Criegee 中间体）中大幅振动运动的光谱后果，其特性对模拟大气过程很感兴趣。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

期刊论文数量（14）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Using Diffusion Monte Carlo Wave Functions to Analyze the Vibrational Spectra of H 7 O 3 + and H 9 O 4 +

使用扩散蒙特卡罗波函数分析 H 7 O 3 和 H 9 O 4 的振动谱

DOI：
10.1021/acs.jpca.1c05025
发表时间：
2021
期刊：
The Journal of Physical Chemistry A
影响因子：
0
作者：
DiRisio, Ryan J.;Finney, Jacob M.;Dzugan, Laura C.;Madison, Lindsey R.;McCoy, Anne B.
通讯作者：
McCoy, Anne B.

Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules

研究流变分子中核量子效应的扩散蒙特卡罗方法

DOI：
10.1002/wcms.1615
发表时间：
2022
期刊：
WIREs Computational Molecular Science
影响因子：
0
作者：
DiRisio, Ryan J.;Finney, Jacob M.;McCoy, Anne B.
通讯作者：
McCoy, Anne B.

Guided Diffusion Monte Carlo: A Method for Studying Molecules and Ions That Display Large Amplitude Vibrational Motions

引导扩散蒙特卡罗：一种研究显示大振幅振动的分子和离子的方法

DOI：
10.1021/acs.jpca.0c07181
发表时间：
2020
期刊：
The Journal of Physical Chemistry A
影响因子：
0
作者：
Finney, Jacob M.;DiRisio, Ryan J.;McCoy, Anne B.
通讯作者：
McCoy, Anne B.

Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters

用冷团簇同位素选择性光谱法分离特定网络位点对界面水漫反射振动谱的贡献

DOI：
10.1021/acs.jpca.0c07795
发表时间：
2020
期刊：
The Journal of Physical Chemistry A
影响因子：
0
作者：
Yang, Nan;Khuu, Thien;Mitra, Sayoni;Duong, Chinh H.;Johnson, Mark A.;DiRisio, Ryan J.;McCoy, Anne B.;Miliordos, Evangelos;Xantheas, Sotiris S.
通讯作者：
Xantheas, Sotiris S.

Electronic and mechanical anharmonicities in the vibrational spectra of the H-bonded, cryogenically cooled X − · HOCl (X=Cl, Br, I) complexes: Characterization of the strong anionic H-bond to an acidic OH group

氢键、低温冷却的 X －－－ HOCl (X=Cl, Br, I) 络合物振动光谱中的电子和机械非谐性：强阴离子氢键的表征

DOI：
10.1063/5.0083078
发表时间：
2022
期刊：
The Journal of Chemical Physics
影响因子：
0
作者：
Stropoli, Santino J.;Khuu, Thien;Boyer, Mark A.;Karimova, Natalia V.;Gavin-Hanner, Coire F.;Mitra, Sayoni;Lachowicz, Anton L.;Yang, Nan;Gerber, R. Benny;McCoy, Anne B.
通讯作者：
McCoy, Anne B.