Next Generation Experiment and Theory for Photoelectron Spectroscopy

下一代光电子能谱实验和理论

• 批准号: EP/X027635/1
• 负责人: Russell Minns
• 金额: $ 101.62万
• 依托单位: University of Southampton
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2023
• 资助国家: 英国
• 起止时间: 2023 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FX027635%2F1
• 关键词: Next; Generation; Experiment; Theory; Photoelectron

Our understanding of the structure of molecules and the nature of the chemical bond has developed in tandem with our ability to measure the characteristics of the outer (valence) electrons that control chemical bonding. A key tool in this development has been photoelectron spectroscopy, whereby a high-energy burst of light removes an electron from the molecule. By measuring the energy of the outgoing electron and the direction in which it travels, we can obtain detailed information on the arrangement of the electrons and the nuclei in the molecule. Chemistry is very dynamic, with atoms and molecules in constant motion and chemical reactions defined by associated changes in structure and bonding. Measuring chemical dynamics in real time, from reactants to products, is challenging and requires probes capable of resolving the changes in the arrangement of the valence electrons responsible for chemical bonding. Using ultrashort pulses of light, we can make photoelectron spectroscopy measurements with sufficient time-resolution to track the dynamic changes in the molecular electronic structure during reactions. We will use new light sources and advanced theory to provide detailed measurements and analysis of light-induced chemical dynamics. The experiments will take advantage of high harmonic generation based light sources and high intensity lasers to monitor all of the structures important during photochemical reactions. The theory developments will combine state-of-the-art simulations of quantum molecular dynamics with new methods to calculate photoelectron spectra with high accuracy, allowing accurate images to be extracted from the experimental data to achieve a detailed mapping of the chemical reactions. This research will enable better understanding of the driving forces that control the outcomes of photochemical reactions and allow new methods to control, design, and direct chemical reactivity.

我们对分子结构和化学键性质的理解是与我们测量控制化学键的外层（价）电子特性的能力同步发展的。光电子能谱是这一发展过程中的一个关键工具，它通过高能光脉冲从分子中去除一个电子。通过测量出射电子的能量及其运动方向，我们可以获得分子中电子和原子核排列的详细信息。化学是非常动态的，原子和分子在不断运动，化学反应由结构和键合的相关变化定义。测量从反应物到产物的真实的化学动力学是具有挑战性的，并且需要能够解决负责化学键合的价电子排列变化的探针。使用超短光脉冲，我们可以进行具有足够时间分辨率的光电子能谱测量，以跟踪反应过程中分子电子结构的动态变化。我们将使用新的光源和先进的理论来提供详细的测量和分析光诱导化学动力学。实验将利用高谐波产生的光源和高强度激光来监测光化学反应过程中的所有重要结构。理论发展将结合联合收割机最先进的量子分子动力学模拟与新方法，以高精度计算光电子光谱，允许从实验数据中提取准确的图像，以实现化学反应的详细映射。这项研究将有助于更好地了解控制光化学反应结果的驱动力，并允许新的方法来控制，设计和指导化学反应。