A Fully Quantum Study of Inelastic Molecule-Surface Scattering at Finite Temperature

在化学学部理论与计算项目的资助下，Jackson教授将开发新的方法来研究气体分子在有限温度下在固体表面上的行为和相互作用方式。PI将时间依赖散射理论扩展到有限表面温度，从而允许在理论和实验之间建立更好的联系。气体分子和表面和本体振动是自一致地以完全量子的方式进化的，因此可以描述单声子和多声子相互作用。原子-和硅藻-金属粘附概率对气体粒子、固体和气体-表面相互作用性质的依赖关系将被研究。

With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Jackson will develop new methods for investigating the ways in which gas molecules behave on, and interact with, solid surfaces at finite temperatures. The PI will extend time dependent scattering theory to finite surface temperatures, thereby allowing for a better connection to be made between theory and experiment. The gas molecule and the surface and bulk vibrations are evolved self consistently and in a fully quantum manner, so that both one-phonon and multiphonon interactions can be described. The dependence of atom- and diatom-metal sticking probabilities on the properties of the gas particle, the solid, and the gas-surface interaction will be studied.