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

有了化学系理论和计算计划的这笔赠款，杰克逊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的方式。PI将依赖于时间的散射理论扩展到有限的表面温度，从而在理论和实验之间建立了更好的联系。气体分子、表面振动和体振动以完全量子的方式自洽地演化，因此可以描述单声子和多声子的相互作用。我们将研究原子和硅藻-金属粘附率与气体颗粒、固体和气体-表面相互作用性质的关系。

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.