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

Metiu博士得到物理化学项目的支持， 工作的理论方法来计算的发展 一些最基本的热过程的速率系数 表面科学：氢在金属表面的扩散 以及氢在金属表面上的解吸， 碱从金属表面解吸。 这些是原型 两个最常见的化学过程：质子转移 穿过障碍物和一条曲线， 中立国 它们都是由热 表面上的波动，因此是简单的例子， 反应发生在浓缩的介质中。 此外，博士。 Metiu和他的学生计划研究 CH3I。一个定量的联系， 上面的状态和光谱信号给出的 分解分子将被建立。 这项研究计划将有助于获得一个 新的电脑工作站，将大大提高 计算能力来支持这个计划。 通过 获得新的工作站后，Metiu博士的团队将 明显加快计算的周转时间 结果，并将有良好的访问NSF支持的 超级计算机中心 提供了这种额外的硬件 在NSF的倡议下，支持计算科学， 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.