Theoretical Studies of Spectroscopic and Dynamic Implications of Large Amplitude Vibrations

大振幅振动的光谱和动力学意义的理论研究

• 批准号: 0848242
• 负责人: Anne McCoy
• 金额: $ 42.37万
• 依托单位: Ohio State University Research Foundation -DO NOT USE
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-07-01 至 2013-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0848242&HistoricalAwards=false
• 关键词: Theoretical; Studies; Spectroscopic; Dynamic; Implications

Anne McCoy of The Ohio State University is supported by an award from the Theoretical and Computational Chemistry 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. The research focuses on systems of current interest to experimentalists as well as theorists. 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. 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获得了化学系理论与计算化学项目的奖励，以开发理论工具来揭示经历大振幅运动的分子系统的光谱学和动力学。这项工作涉及扩散蒙特卡罗（DMC）技术的扩展，包括“动态”DMC的发展。该研究的重点是当前实验家和理论家感兴趣的系统。通过开辟广泛的分子和离子系统的研究，这项工作正在对天体化学和环境重要性系统的研究产生广泛的影响。参与这项研究的大多数学生来自物理科学领域代表性不足的群体。