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

梅蒂乌博士得到物理化学计划的支持，致力于开发理论方法来计算表面科学中一些最基本的热过程的速率系数：氢在金属表面上的扩散，氢在金属表面上的解吸，以及金属表面上的碱解吸。这些是两个最常见的化学过程的原型：质子在势垒上和通过势垒的转移，以及从离子中性状态跨越的曲线。它们都是由表面的热涨落引起的，因此都是在凝聚介质中发生反应的简单例子。此外，梅蒂乌博士和他的学生计划研究CH3I的光解离。上态的动力学和分解分子给出的光谱信号之间的定量联系将被建立。这项研究计划将得到一台新的计算机工作站的帮助，它将有力地增强可用于支持这一计划的计算能力。通过购买新的工作站，梅蒂乌博士的团队将显著加快计算结果的周转时间，并将很好地访问由NSF支持的超级计算机中心。这些额外的硬件是根据美国国家科学基金会的倡议提供的，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.