Theoretical Studies of Spectroscopic and Dynamic Implications of Large Amplitude Vibrations

俄亥俄州州立大学的安妮麦考伊获得了化学系理论和计算化学项目的奖项，用于开发理论工具，以揭示经历大幅度运动的分子系统的光谱学和动力学。这项工作涉及扩展的扩散蒙特卡罗（DMC）技术，包括发展的“上飞”DMC。 研究的重点是目前感兴趣的系统实验学家以及理论家。通过开放广泛的分子和离子系统进行研究，这项工作对天体化学和环境重要性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物理科学中代表性不足的群体。

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.