Comparative Study of the High Harmonic Spectra of Transition Metal Compounds

过渡金属化合物高次谐波谱的比较研究

• 批准号: 2309321
• 负责人: Xi Chu
• 金额: $ 18.61万
• 依托单位: University of Montana
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-09-01 至 2026-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2309321&HistoricalAwards=false
• 关键词: Comparative; Study; Harmonic; Spectra; Transition

Advancements in laser technology have opened new frontiers in the study of high harmonic generation (HHG), a phenomenon where intense laser light interacting with materials produces higher frequencies of light. This project aims to harness HHG to better understand the chemistry of transition metal compounds, which are essential in various chemical processes and have extensive industrial applications. Transition metal compounds have intriguing properties, partly due to their complex electronic structures. By exploring the HHG spectra of transition metal compounds, this research contributes to advancing our understanding of these materials, which can have wide-ranging implications for innovations in chemistry and materials science. Additionally, this project includes educational components that will serve the national interest by training the next generation of scientists. It integrates cutting-edge research into classrooms and actively engages undergraduate students, providing them with invaluable experience. Through collaborations with local schools, this project also seeks to inspire younger students and foster a community-wide appreciation for science.This project focuses on examining the HHG spectra of transition metal compounds containing carbonyl, cyanide, and chloride groups. The study employs time-dependent density functional theory (TDDFT) calculations to investigate several compounds such as Ni(CO)4, V(CO)6, Ni(CN)2, Ni(CN)4^3-, and NiCl4^2-. The analyses will encompass understanding the variations in the HHG spectra in terms of the metal's properties, ligands, spin states, and coordination geometries. Furthermore, the project will probe the deviations from the high harmonic cutoff law, analyze resonance-enhanced high harmonic emissions below the ionization potential, and explore charge transfer between the metal and ligands. This comprehensive approach will help in understanding how the phase relations of multiple electrons on different trajectories can deviate from the single-active-electron (SAE) predictions in transition metal compounds. Moreover, it involves systematic benchmarking and improvement of the TDDFT methods developed by the PI and collaborators, which can further deepen insights into complex electronic structures and multi-electron dynamics in transition metal compounds.This project is jointly funded by the Atomic, Molecular, and Optical Physics Theory Program and the Established Program to Stimulate Competitive Research (EPSCoR).This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

激光技术的进步在高谐波生成研究（HHG）的研究中开辟了新的边界，这是一种现象，在这种现象中，强烈的激光与材料相互作用会产生较高的光频率。该项目旨在利用HHG更好地了解过渡金属化合物的化学反应，这些化学在各种化学过程中至关重要，并且具有广泛的工业应用。过渡金属化合物具有吸引人的特性，部分原因是它们的复杂电子结构。通过探索过渡金属化合物的HHG光谱，这项研究有助于促进我们对这些材料的理解，这可能对化学和材料科学的创新具有广泛的影响。此外，该项目还包括通过培训下一代科学家来满足国家利益的教育组成部分。它将最先进的研究融入教室，并积极地吸引本科生，从而为他们提供了宝贵的经验。通过与当地学校的合作，该项目还旨在激发年轻学生并促进社区范围内对科学的欣赏。该项目着重于检查含有羰基，氰化物和氯化物组的过渡金属化合物的HHG光谱。该研究采用时间依赖性密度功能理论（TDDFT）计算来研究几种化合物，例如Ni（CO）4，V（CO）6，Ni（CN）2，Ni（CN）4^3--和NICL4^2-。这些分析将包括理解金属特性，配体，自旋状态和协调几何形状的HHG光谱的变化。此外，该项目将探测与高谐波截止法的偏差，分析谐振增强的高谐波排放，低于电离电位，并探索金属和配体之间的电荷转移。这种全面的方法将有助于理解不同轨迹上多个电子的相位关系如何偏离过渡金属化合物中的单活性电子（SAE）预测。此外，它涉及PI和合作者开发的TDDFT方法的系统基准和改进，这些方法可以进一步深化对复杂的电子结构和过渡金属化合物中的复杂电子结构和多电子动力学的深入，该项目由原子，分子和统计的统计计划和既定能力的研究（EPSOSTORS）促进了既定的，以刺激了既定的，以刺激了他们的奖励（Epsor n re Croptor n of Scyf）。使用基金会的知识分子优点和更广泛的审查标准，通过评估被认为值得支持。