RUI: Interdisciplinary Studies of Atomic and Molecular Interactions

氢和一氧化碳是大多数天体物理环境中含量最丰富的两个分子，也是许多工业过程中的重要组成部分。要对这些不同的环境进行建模，需要对涉及这些分子的许多可能的相互作用的基本量子力学有一个定量的了解。这个项目中进行的理论计算将提供原子和分子碰撞的数据，这有望提高动力学模型做出可靠预测的能力。该项目将促进物理学、化学和天体物理学等基础和应用领域的知识。该项目旨在整合研究、教学和教育推广，并为本科生开始科学和工程职业培训提供极好的机会。将使用严格的量子力学方法研究各种原子和分子系统的分子形成和碰撞。这些系统将包括原子和分子氢与其他原子和双原子分子(例如一氧化碳)的相互作用。理论计算将使用全维量子力学公式来解决天体物理感兴趣的问题，以努力深入了解最重要的机制。将根据需要测试和实施近似值，以建立一个完整的州对州费率系数数据库。动力学模型将使用这些数据来探索天体物理环境所要求的条件下的非平衡行为。动力学研究将包括从超冷到~10000 K温度范围内的原子和分子碰撞，该项目的更广泛影响将包括工业上感兴趣的金属氢化物系统的分子解离和原子解吸过程。

Hydrogen and carbon monoxide are the two most abundant molecules in most astrophysical environments and are also important components in many industrial processes. The ability to model these diverse environments requires a quantitative understanding of the underlying quantum mechanics for many possible interactions involving these molecules. The theoretical calculations performed in this project would provide atomic and molecular collision data which is expected to improve the capability of kinetic models to make reliable predictions. The project would advance knowledge in fundamental and applied areas of physics, chemistry, and astrophysics. The project is designed to integrate research, teaching, and educational outreach and to provide excellent opportunities for undergraduates to begin training for science and engineering careers. Molecule formation and collisions will be investigated for a variety of atomic and molecular systems using rigorous quantum mechanical methods. These systems will include atomic and molecular hydrogen interacting with other atoms and diatomic molecules (e.g. carbon monoxide). Theoretical calculations will address problems of astrophysical interest using a full-dimensional quantum mechanical formulation in an effort to gain insight into the most important mechanisms. Approximations will be tested and implemented as needed for the development of a full database of state-to-state rate coefficients. Kinetic models will use the data to explore non-equilibrium behavior for conditions required by the astrophysical environments. The dynamical studies will include atomic and molecular collisions at temperatures ranging from ultracold to ~ 10,000 K. Broader impacts of the project will include molecular dissociation and atomic desorption processes for metallic-hydride systems of interest to industry.