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

大卫Farrelly的犹他州州立大学的理论和计算化学计划的支持下，继续发展的理论和计算模型的旋转动力学在几个系统的当前利益。 本工作的一个主要目标是实现在量子溶剂化分子和小分子团簇的旋转动力学，结构和隧穿动力学的详细理解。 一种方法采用绝热节点扩散蒙特卡罗方法来研究掺杂小分子的超流氦-4纳米液滴。 采用经典和半经典方法研究了原子转子货车德瓦耳斯团簇的转动动力学和转动混沌。 最后，修正的相空间输运理论正在进行中，以研究鲁德堡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产生了更广泛的影响。 学生接受跨学科研究的培训，涉及经典动力学，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，以向该州更偏远的地区提供服务。

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.