The Effects of Lattice Vibrations on Molecule-Surface Interactions

马萨诸塞大学的布莱特·杰克逊受到理论和计算化学项目的支持，致力于分子-表面相互作用的理论研究。他将开发和实施有效描述分子坐标的技术，以及在金属表面解离吸附氘、甲烷和氮时与晶格的强耦合。我们将探索有限温度下气体-金属散射的严格公式，以及表面反应的离解几率和动力学，以及粘着和捕获的性质。分子-表面相互作用的研究是我们理解催化和半导体制造等重要过程的基础。由于散射分子和晶格之间的耦合，理论和详细实验之间的全面比较变得复杂起来。这种相互作用是气固能量传递和粘连的原因，也是表面反应和扩散的温度依赖性的原因。人们正在发展依赖于时间的量子力学方法来准确地描述和预测这些过程。

Bret Jackson of the University of Massachusetts is supported by the Theoretical and Computational Chemistry Program to pursue theoretical studies of molecule-surface interactions. He will develop and implement techniques to efficiently describe the molecular coordinates and the strong coupling to the lattice in the dissociative adsorption of deuterium, methane, and nitrogen to metal surfaces. Rigorous formulations of gas-metal scattering at finite temperature will be explored, as well as dissociation probability and dynamics of surface reactions, and the nature of sticking and trapping.Studies of molecule-surface interactions form the basis of our understanding of such important processes as catalysis and semiconductor manufacture. A full comparison between theory and detailed experiments is complicated by the coupling between the scattering molecule and the lattice. This interaction is responsible for gas-solid energy transfer and sticking, as well as the temperature dependence of surface reactions and diffusion. Time dependent quantum mechanical methods are being developed to accurately describe and predict these processes.