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

有限温度下非弹性分子表面散射的全量子研究

• 批准号: 9005971
• 负责人: Bret Jackson
• 金额: $ 18.15万
• 依托单位: University of Massachusetts Amherst
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-07-01 至 1994-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9005971&HistoricalAwards=false
• 关键词: Fully; Quantum; Study; Inelastic; Molecule

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.

在理论和计算程序中获得了这笔赠款， 化学系，杰克逊教授将开发新的 研究气体分子 行为，并与固体表面相互作用，在有限的 温度 PI将时间相关散射理论扩展到有限 表面温度，从而允许更好的连接 在理论和实验之间做出选择 气体分子和 表面振动和体振动自洽地演化 以完全量子的方式，所以单声子和 可以描述多声子相互作用。 的依赖 原子-金属和金属-金属粘附概率对性能的影响 气体粒子、固体以及气体与表面的相互作用 将被研究。