RUI: Electronic Spectroscopy of Gold and Silver Monosulfides and Other Transition Metal-Containing Free Radicals

RUI：金银单硫化物和其他含过渡金属自由基的电子光谱

• 批准号: 1565969
• 负责人: Thomas Varberg
• 金额: $ 22.37万
• 依托单位: Macalester College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-08-15 至 2020-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1565969&HistoricalAwards=false
• 关键词: RUI; Electronic; Spectroscopy; Gold; Silver

In this project funded by the Chemical Structure, Dynamics, and Mechanisms A Program of the Division of Chemistry, Professor Thomas D. Varberg and his undergraduate student researchers at Macalester College are using visible and near-infrared spectroscopy to study the structure and bonding of gaseous molecules that contain a transition metal atom. One molecule under study is diatomic gold sulfide (AuS), which serves as a model for gold-sulfur bonding in more complex systems central to nanoscience and molecular self-assembly. The analysis of the experimental spectra are aided by complementary computer calculations on the targeted molecules are carried out in collaboration with Professor Keith Kuwata and his students. Transition metal chemistry and bonding is important to other areas of modern science, such as chemical catalysis, organometallic chemistry, nanoscience, and astronomy. Research on metal-containing diatomic molecules can serve as a useful model for bonding in more complicated systems.The project focuses on the molecules gold sulfide, silver sulfide, tantalum hydride and tantalum oxide. Electronic spectra in the visible and near-infrared are recorded with a high-resolution continuous-wave laser capable of resolving the vibrational, rotational and hyperfine structures. Analysis of the spectra leads to a detailed characterization of the electronic states and the chemical bonding, as well as providing accurate transition frequencies useful to other scientists. The supporting computational work utilizes equation-of-motion coupled-cluster methodology and provides accurate estimates of state energies, bond lengths and vibrational frequencies. A substantial broader impact of this work is to prepare Macalester students for graduate work in physical chemistry and chemical physics, including students from underrepresented groups. Furthermore, the targeted molecules exhibit simplified metal bonding that is relevant to more complex nanoparticle structures and to transition-metal catalysis of organic reactions.

在这个由化学系化学结构、动力学和机理项目资助的项目中，Thomas D. Varberg 教授和他在马卡莱斯特学院的本科生研究人员正在使用可见光和近红外光谱来研究气态的结构和键合。含有过渡金属原子的分子。正在研究的一种分子是双原子硫化金 (AuS)，它是纳米科学和分子自组装核心的更复杂系统中金硫键合的模型。 实验光谱的分析是通过与 Keith Kuwata 教授和他的学生合作对目标分子进行补充计算机计算来辅助的。过渡金属化学和键合对于现代科学的其他领域很重要，例如化学催化、有机金属化学、纳米科学和天文学。对含金属双原子分子的研究可以作为更复杂系统中键合的有用模型。该项目的重点是硫化金、硫化银、氢化钽和氧化钽分子。可见光和近红外区域的电子光谱是用高分辨率连续波激光器记录的，能够解析振动、旋转和超精细结构。对光谱的分析可以详细表征电子态和化学键，并提供对其他科学家有用的准确跃迁频率。支持计算工作利用运动方程耦合簇方法，并提供状态能量、键长和振动频率的准确估计。这项工作的更广泛的影响是让麦卡莱斯特的学生为物理化学和化学物理的研究生工作做好准备，其中包括来自代表性不足群体的学生。此外，目标分子表现出简化的金属键合，这与更复杂的纳米颗粒结构和有机反应的过渡金属催化相关。