Spectroscopy Predissociation Dynamics and Scattering of Van der Waals Systems

在这个由化学系化学结构，动力学和机制计划支持的项目中，格鲁吉亚大学的Henning Meyer教授和他的学生将探索系统中弱分子间力的动力学，其中至少有一个相互作用的成员具有开放的电子壳层。本研究的目标是一氧化氮（NO）与大气化学中重要的N2、CO、CH4、C2H6等分子伴侣或与有助于理解NO生物功能的芳环或杂芳环分子等分子伴侣的复合物，通过恒定光子能量和研究它们的红外和近红外振动和转动光谱（CONPHOENERS）扫描，一种在迈耶实验室或通过行动光谱学开发的技术。作为一种新的技术，电离检测的毫米波吸收光谱将被开发和使用，以访问这些配合物的光谱的结构指纹区域的过渡。实验数据将作为基准，以扩展或刺激高水平从头计算的相互作用势向更大的开壳层系统，包括较低的对称性配置。这对于扩展动力学或束缚态计算以包括完整的分子间和分子内坐标空间尤其重要。除了揭示实验研究中针对的特定化学系统的信息外，该研究还将推进我们对分子弛豫速率的一般理解，这又对燃烧环境的理论建模或在不容易服从实验室实验的极端环境中的化学反应的建模至关重要。NO与特定芳香环或杂芳香环分子相互作用的结果将提供结构生物学中公认的NO调节功能中参与NO结合和释放的模型亚基的结构信息。由于这项研究将涉及新的光谱工具（基于毫米波和光学技术）的开发，这将汇集非常不同的技术和科学界，它将为该补助金支持的研究生的培训提供独特的机会。此外，迈耶小组还将邀请当地高中教师和本科生（物理、化学和科学专业）参与拟开展的研究，从而体验化学物理和物理化学前沿的实验研究

In this project supported by the Chemical Structure, Dynamics and Mechanisms Program of the Division of Chemistry, Professor Henning Meyer of the University of Georgia and his students will explore the dynamics of weak intermolecular forces in systems where at least one of the interacting members has an open electronic shell. The research will target complexes of nitric oxide (NO) with various molecular partners like N2, CO, CH4, C2H6 which are important in atmospheric chemistry or with partners like aromatic or hetero aromatic ring molecules which can contribute to the understanding of the biological functionality of NO. Their IR and near-IR vibrational and rotational spectra will be studied through constant photon energy sum (CONPHOENERS) scans, a technique developed in the Meyer laboratory or through action spectroscopy. As a new technique, ionization detected mm-wave absorption spectroscopy will be developed and employed to access transitions in the structural finger print region of the spectrum of these complexes. The experimental data will serve as benchmark to extend or stimulate high level ab initio calculations of interaction potentials towards larger open shell systems including lower symmetry configurations. This is especially important for the extension of dynamics or bound state calculations to include the full inter- and intramolecular coordinate space.In addition to revealing information about the specific chemical systems targeted in the experimental studies, the research will advance our general understanding of molecular relaxation rates, which in turn are critical to the theoretical modeling of combustion environments or the modeling of chemical reactions in extreme environments not easily amenable to laboratory experiments. Results for the interaction of NO with specific aromatic or hetero-aromatic ring molecules will provide structural information about model sub-units involved in the binding and release of NO in its regulatory function recognized in structural biology. Since the research will involve the development of new spectroscopic tools (based on mm-wave and optical technology) which will bring together very different technical and scientific communities, it will provide unique opportunities for the training of the graduate students supported by this grant. In addition, the Meyer group will invite local high school teachers and undergraduate students (physics, chemistry and science majors) to participate in the proposed research, and thus experience experimental research at the frontiers of chemical physics and physical chemistry