Theoretical studies of spectroscopic and dynamic implications of large amplitude vibrations

大振幅振动的光谱和动力学影响的理论研究

• 批准号: 1213347
• 负责人: Terry Miller
• 金额: $ 44.75万
• 依托单位: Ohio State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-09-01 至 2016-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1213347&HistoricalAwards=false
• 关键词: Theoretical; studies; spectroscopic; dynamic; implications

Anne McCoy of The Ohio State University is supported by an award from the Chemical Theory, Models and Computational Methods program within the Division of Chemistry for the development of theoretical tools to unravel the spectroscopy and dynamics of molecular systems that undergo large amplitude motions. The work involves extensions of the Diffusion Monte Carlo (DMC) technique including the development of "on-the-fly" DMC and using DMC to evaluate measurable quantities including energies and intensities of ro-vibrational transitions. McCoy and her coworkers are using Diffusion Monte Carlo to develop potential energy and dipole moment surfaces. They also employ reduced dimensional approaches to explore photoinduced proton translocation and spectroscopic manifestations of hydrogen bonding more generally. The research focuses on systems of current interest to experimentalists as well as theorists, and the results will be used to extract physical insights from spectroscopic measurements.By opening up a broad range of molecular and ionic systems for investigation, the work is having a broad impact on the study of systems of astrochemical and environmental importance in addition to deepening our understanding of hydrogen bonding and proton transfer in aqueous solution. The majority of students engaged in this research are from under-represented groups in the physical sciences.

俄亥俄州立大学的Anne McCoy得到了化学部化学理论、模型和计算方法项目的支持，以开发理论工具来解开经历大幅度运动的分子系统的光谱和动力学。这项工作包括对扩散蒙特卡罗(DMC)技术的扩展，包括开发“即时”扩散蒙特卡罗技术，以及使用扩散蒙特卡罗来评估可测量的量，包括转动振动跃迁的能量和强度。McCoy和她的同事正在使用扩散蒙特卡罗来开发势能和偶极矩表面。他们还使用降维方法来探索光诱导的质子转移和更一般的氢键的光谱表现。这项研究集中在当前实验者和理论家感兴趣的系统上，结果将用于从光谱测量中提取物理见解。通过开放广泛的分子和离子系统进行研究，这项工作不仅加深了我们对水溶液中氢键和质子转移的理解，还对具有天体化学和环境重要性的系统的研究产生了广泛的影响。参与这项研究的大多数学生来自自然科学领域中代表性不足的群体。