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.

在化学系化学结构、动力学和机理-A (CSDM-A) 项目的支持下，Thomas D. Varberg 教授和他在马卡莱斯特学院的本科生研究人员将使用可见光和近红外光谱来研究该结构以及两种过渡金属氢化物氢化钒（VH）和氢化铌（NbH）在气相中的键合。将结合激光激发和分散荧光光谱来探测分子，以识别低位和激发电子态。光谱分析将提供分子特性的值，例如键长和振动频率。过渡金属化学和键合对于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。对含金属双原子分子的详细研究有助于理解这些更复杂系统中的键合。可见光和近红外区域的电子光谱将用高分辨率连续波激光器记录，该激光器能够解析两个分子的振动、旋转和超精细结构。光谱分配和模型拟合将导致电子态和化学键的详细表征，并提供对其他科学家有用的准确跃迁频率。 Macalester 学院的合作者 Keith Kuwata 教授和他的学生将利用密度泛函理论来支持基态磁偶极子和电四极子超精细常数的准确估计。结果还将与其他工作人员的多配置自洽场（MCSCF）计算进行比较，以测试这种计算方法的准确性。这项工作的更广泛的影响是让麦卡莱斯特的学生，包括来自代表性不足群体的学生，为物理化学和化学物理领域的研究生工作和就业做好准备。准确确定的氢化钒跃迁频率可带来更广泛的影响，因为 VH 是对银河系较冷恒星或褐矮星进行天文探测的良好候选者。该奖项反映了 NSF 的法定使命，并通过使用基金会的评估进行评估，被认为值得支持。智力价值和更广泛的影响审查标准。