Theoretical Investigation of Strong Field Processes for Advancing Attosecond Chemistry

推进阿秒化学的强场过程的理论研究

• 批准号: 1506441
• 负责人: Xi Chu
• 金额: $ 21万
• 依托单位: University of Montana
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-06-15 至 2020-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1506441&HistoricalAwards=false
• 关键词: Theoretical; Investigation; Strong; Field; Processes

This research studies how electrons of an atom or molecule react to intense laser fields and to each other. Strong laser fields are used to study electron dynamics at the attosecond (10^-18 s) timescale for applications such as solar energy conversion and photosynthesis. Previous studies have assumed that only one electron is active in these systems. However, experiments have now shown that the interaction of many electrons, both with each other and with the field must be included. This project will attempt to include these effects. In addition, this project will provide two undergraduate students and one graduate student a broad array of theoretical and computational training. As part of the project, computations that yield useful information on attosecond chemistry will be incorporated into the curriculum for the undergraduate advanced physical chemistry class. Collaborations with experimentalists and quantum chemists involved in the project will contribute to building the connection between conventional spectroscopy and the emerging attosecond chemistry.The focus of this investigation will be the suppressed ionization of transition metal atoms vanadium, nickel, niobium, palladium, and tantalum in intense laser fields, and spectral features of high harmonic generation (HHG) for argon, nitrogen, and the molecule NO. The features include Cooper minima and HHG enhanced by resonances. There will be extensive benchmarking that consists of comparisons with published results and among different conditions, which will provide insight into the time-dependent density functional theory (TDDFT) approach and methods to improve it as well. The proposed study will render the most probable ion state, the form of the out-going electron wave function, and the time-dependent exchange and correlation potentials. This knowledge will lead to new understanding and improved modeling of strong field many-electron dynamics.

该研究研究了原子或分子的电子如何对强烈的激光场以及彼此的反应。 强的激光场用于研究Attosecond（10^-18 s）时间尺度的电子动力学，以用于太阳能转化和光合作用。先前的研究假设只有一个电子在这些系统中活跃。但是，实验已经表明，必须包括许多电子的相互作用，并且必须包括彼此之间的相互作用。该项目将尝试包括这些效果。 此外，该项目将为两名本科生和一名研究生提供广泛的理论和计算培训。作为该项目的一部分，将在本科高级物理化学类别的课程中纳入有关Attosecond化学的有用信息的计算。 与该项目涉及的实验者和量子化学家的合作将有助于建立传统光谱和新兴的Attosecond化学之间的联系。这项研究的重点将是过渡金属原子，镍，niobium，niobium，niobium，钯和tantalum in in tandition Metal Atoms的电离。高谐波产生（HHG）的激光场和光谱特征，用于氩，氮和分子no。这些功能包括通过共振增强的Cooper Minima和HHG。 将有广泛的基准测试，包括与已发表的结果和不同条件之间的比较，这将提供有关时间依赖性密度功能理论（TDDFT）方法的洞察力和改善它的方法。 拟议的研究将使最可能的离子状态，即将进行的电子波函数的形式以及时间依赖性交换和相关势。这些知识将导致对强场多电子动态的新理解和改进的建模。