RUI: Electronic Spectroscopy of Vanadium Hydride and Niobium Hydride

RUI：氢化钒和氢化铌的电子能谱

基本信息

批准号：
2100542
负责人：
Thomas Varberg
金额：
$ 26.43万
依托单位：
Macalester College
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2021
资助国家：
美国
起止时间：
2021-08-15 至 2024-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2100542&HistoricalAwards=false
关键词：
RUI Electronic Spectroscopy Vanadium Hydride

项目摘要

WIth support from the Chemical Structure, Dynamics, and Mechanisms-A (CSDM-A) Program of the Division of Chemistry, Professor Thomas D. Varberg and his undergraduate student researchers at Macalester College will use visible and near-infrared spectroscopy to study the structure and bonding of two transition metal hydrides, vanadium hydride (VH) and niobium hydride (NbH), in the gas phase. The molecules will be probed using a combination of laser excitation and dispersed fluorescence spectroscopy to identify low-lying and excited electronic states. Analyses of the spectra will provide values for molecular properties such as the bond length and vibrational frequency. Transition metal chemistry and bonding is important to other areas of modern science, including organometallic chemistry, nanoscience, chemical catalysis, and astronomy. Detailed studies of metal-containing diatomic molecules are useful for understanding bonding in these more complex systems. Electronic spectra in the visible and near-infrared will be recorded with a high-resolution continuous-wave laser capable of resolving the vibrational, rotational, and hyperfine structures of the two molecules. Spectral assignment and model fitting will lead to a detailed characterization of the electronic states and the chemical bonding, as well as providing accurate transition frequencies useful to other scientists. Supporting computational work by collaborator Professor Keith Kuwata and his students, also at Macalester College, will utilize density functional theory to provide accurate estimates of the ground state magnetic dipole and electric quadrupole hyperfine constants. Results will also be compared with multi-configurational self-consistent field (MCSCF) calculations by other workers to test the accuracy of this computational methodology. A substantial broader impact of this work is to prepare Macalester students, including students from underrepresented groups, for graduate work and employment in the fields of physical chemistry and chemical physics. Accurately determined transition frequencies for vanadium hydride provide an additional broader impact, as VH is a good candidate for astronomical detection in cooler stars or brown dwarfs in our Galaxy.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.

在化学划分的化学结构，动力学和机制（CSDM-A）计划的支持下，托马斯·D·瓦尔伯格（Thomas D.分子将使用激光激发和分散的荧光光谱的组合探测，以鉴定低洼和激发电子状态。光谱的分析将为分子特性（例如键长和振动频率）提供值。过渡金属化学和键合对现代科学的其他领域很重要，包括有机金属化学，纳米科学，化学催化和天文学。含金属硅藻分子的详细研究可用于理解这些更复杂的系统中的键。可见的和近红外的电子光谱将使用能够解决两个分子的振动，旋转和超细结构的高分辨率连续波激光记录。光谱分配和模型拟合将导致电子状态和化学键合的详细表征，并提供对其他科学家有用的准确过渡频率。合作者基思·库瓦塔（Keith Kuwata）和他的学生（同时在麦卡莱斯特学院（Macalester College））的计算工作将利用密度功能理论来提供对基态磁性偶极子和电二极管超精细常数的准确估计。还将将结果与其他工人的多种配置自洽场（MCSCF）计算进行比较，以测试该计算方法的准确性。这项工作的一个更广泛的影响是为包括来自代表性不足小组的学生在内的Macalester学生准备在物理化学和化学物理学领域的研究生工作和就业。氢化钒的准确确定的过渡频率提供了更广泛的影响，因为VH是我们银河系中凉爽恒星或棕色矮人的天文检测的良好候选者。该奖项反映了NSF的法定任务，并被认为是通过基金会的知识分子和宽广的影响来评估的支持。