Structure, Spectroscopy and Dynamics of Systems that Undergo Large Amplitude Motions

俄亥俄州立大学的Anne McCoy得到了化学系理论与计算化学项目的资助，用于开发理论工具，以揭示经历大振幅运动的分子系统的光谱学和动力学。这项工作涉及到扩散蒙特卡罗（DMC）技术的应用，并着重于实验家和理论家当前感兴趣的系统。具体来说，PI正在研究CH5+， H3O2-和H5O2+离子。此外，DMC技术正在得到扩展，以便能够研究开壳系统。这项工作正在对水和水中离子的理解产生广泛的影响，这一主题对包括生物学和大气科学在内的许多科学领域都具有重要意义。

Anne McCoy of Ohio State University is supported by a grant 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 application of the diffusion Monte Carlo (DMC) technique and focuses on systems of current interest to experimentalists as well as theorists. Specifically, the PI is investigating the CH5+, H3O2- and H5O2+ ions. In addition, the DMC technique is being extended to enable the study of open-shell systems. The work is having a broad impact on the understanding of water and ions in water, a topic that has great importance for a number of scientific fields including biology and atmospheric science.