Collaborative Research: Understanding the reactivity of hydrogen atoms in solid parahydrogen

在这个奖项中，由化学系的化学结构，动力学和机制A（CSDM-A）计划资助，田纳西大学诺克斯维尔化学系的Robert J. Hinde教授和大卫T.怀俄明州大学化学系的安德森和他们的博士后、研究生和本科生研究人员正在进行一项合作性的理论和实验研究，以了解氢原子在固态氢的超冷环境中与其他分子的低温反应性。 他们正在研究这些不寻常系统中的独特化学，在这些系统中，普通的化学规则不适用。 这项研究可以揭示在非地球系统中发生的化学反应。 从事该项目的年轻科学家将在实验物理化学和计算化学研究方面接受出色的培训。Hinde教授和安德森教授正在研究氢原子在帕拉氢基质中的有趣反应性。 这些是超冷环境，其中量子力学行为的影响可以主导反应性。 其中正在研究的主题是：（1）研究氢原子反应的温度依赖性，其中一些反应显示Arrhenius行为，而另一些反应在低温下显示突然增加;（2）确定氢原子溶剂化能，其中动能和势能贡献之间存在微妙的相互作用，需要采用全量子多体方法;（3）进一步发展研究这些体系的红外光谱工具。 研究的化学体系包括H + H2、H + N2 O、H + NO、H + HCN和H + C2 H2。 在Hinde和安德森小组工作的学生将分别接受高级计算化学和低温化学物理方面的最先进培训。 这两组学生将受益于与其他组成员的密切互动，扩大他们的培训。

In this award, funded by the Chemical Structure, Dynamics and Mechanisms A (CSDM-A) Program of the Division of Chemistry Professor Robert J. Hinde of the Department of Chemistry of the University of Tennessee Knoxville and Professor David T. Anderson of the Chemistry Department of the University of Wyoming and their postdoctoral, graduate and undergraduate student researchers are working on a collaborative theoretical and experimental effort to understand the low-temperature reactivity of hydrogen atoms with other molecules in the ultra-cold environment of solid hydrogen. They are investigating the unique chemistry in these unusual systems, where the ordinary rules of chemistry do not apply. This research could shed light on the chemistry that takes place in non-terrestrial systems. Young scientists working on this project will receive excellent training in experimental physical chemistry and computational chemistry research.Prof. Hinde and Anderson are investigating the interesting reactivity of H atoms in para hydrogen matrices. These are ultra-cold environments where the effects of quantum mechanical behavior can dominate the reactivity. Among the topics being investigated are: (1) the study of the temperature dependence of H-atom reactions, where some reactions show Arrhenius behavior while others show abrupt increases at low temperatures; (2) determine H-atom solvation energies, where there is a subtle interplay between kinetic and potential energy contributions and fully-quantum many body methods need to be employed; and (3) the further development of infrared spectroscopic tools for investigating these systems. The chemical systems being studied include H + H2, H + N2O, H + NO, H + HCN, and H + C2H2. Students working in the groups of Hinde and Anderson will receive state-of-the-art training in advanced computational chemistry and low-temperature chemical physics, respectively. Both groups of students will benefit from close interaction with members of the other groups, broadening their training.