Time Dependent Quantum Processes in Surface Science and Spectroscopy (Chemistry)

Metiu博士在物理化学项目的支持下，致力于理论方法的发展，以计算表面科学中一些最基本的热过程的速率系数：氢在金属表面的扩散、氢在金属表面的解吸和碱在金属表面的解吸。这是两种最常见的化学过程的原型：质子越过并穿过屏障，以及离子中性态的曲线穿越。它们都是由表面的热波动引起的，因此是在冷凝介质中发生反应的简单例子。此外，Metiu博士和他的学生计划对CH3I的光解作用进行研究。将建立上层态动力学与分解分子给出的光谱信号之间的定量联系。该研究计划将得到一台新的计算机工作站的协助，该工作站将大大增强可用的计算能力，以支持该计划。通过获得新的工作站，Metiu博士的团队将大大加快计算结果的周转时间，并且可以很好地访问nsf支持的超级计算机中心。这个额外的硬件是在NSF的倡议下提供的，以支持计算科学和工程。

Dr. Metiu is supported by the Physical Chemistry Program to work on the development of theoretical methods to compute the rate coefficients of some of the most basic thermal processes in surface science: diffusion of hydrogen on a metal surface and the desorption of hydrogen on a metal surface and the desorption of alkali from metal surfaces. These are prototypes of two of the most common chemical processes: proton transfer over and through a barrier and a curve crossing from an ionic neutral state. They are both induced by the thermal fluctuations on the surface and are thus simple examples of reactions taking place in a condensed medium. In addition, Dr. Metiu and his students plan to work on the photodissociation of CH3I. A quantitative connection between the dynamics on the upper states and the spectroscopic signals given by the decomposing molecule will be established. This research program will be assisted by the acquistion of a new computer workstation that will strongly enhance the computational power available to support this program. By acquiring the new workstation, Dr. Metiu's group will accelerate appreciably the turn around time for the computed results and will have good access to the NSF-supported supercomputer centers. This additional hardware is provided under NSF initiative to support Computational Science and Engineering.