Theoretical and computational studies of rotational dynamics in atoms, molecules and clusters

原子、分子和团簇旋转动力学的理论和计算研究

• 批准号: 0718547
• 负责人: David Farrelly
• 金额: $ 31.84万
• 依托单位: Utah State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-08-01 至 2010-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0718547&HistoricalAwards=false
• 关键词: Theoretical; computational; studies; rotational; dynamics

David Farrelly of Utah State University is supported by the Theoretical and Computational Chemistry Program to continue the development of theoretical and computational models of rotational dynamics in several systems of current interest. A major goal of this work is to achieve a detailed understanding of the rotational dynamics, structure, and tunneling dynamics in quantum solvated molecules and small molecular clusters. One method employs adiabatic-node diffusion Monte Carlo to superfluid helium-4 nanodroplets doped with small molecules. Classical and semiclassical methods are in use to study the rotational dynamics and rotational chaos of atom-rotor van der Waals clusters. Finally, modifications of phase space transport theory are underway to study the chaotic ionization dynamics of Rudberg atoms interacting with elliptically polarized microwave fields. This work is having a broader impact in providing insightful analysis to an array of experimental topics. Students are trained in interdisciplinary research involving classical dynamics, quantum dynamics and large-scale numerical simulations. A science blog and on-line classes are under development to provide outreach to more remote parts of the state.

犹他州立大学的David Farrelly在理论和计算化学项目的支持下，继续在几个当前感兴趣的系统中发展旋转动力学的理论和计算模型。这项工作的一个主要目标是实现对量子溶剂化分子和小分子簇的旋转动力学、结构和隧道动力学的详细理解。一种方法采用绝热节点扩散蒙特卡罗方法对掺杂小分子的超流氦-4纳米液滴进行分析。采用经典和半经典方法研究了原子-转子范德华团簇的旋转动力学和旋转混沌。最后，对相空间输运理论进行了修正，以研究Rudberg原子与椭圆极化微波场相互作用的混沌电离动力学。这项工作在为一系列实验主题提供有见地的分析方面具有更广泛的影响。学生将接受跨学科研究的培训，包括经典动力学、量子动力学和大规模数值模拟。一个科学博客和在线课程正在开发中，以便向该州更偏远的地区提供服务。