Interpreting Vibrational Spectra with Local Mode Model Hamiltonians

在这个由化学部门化学结构、动力学和机制A资助的项目中，Edwin Sibert教授扩展了目前分子拉伸和弯曲振动的理论模型。一般来说，振动的频率提供了对组成分子的原子排列的洞察。西伯特正在开发的模型允许实验学家获得额外的信息，这样他们就可以使用在实验室中观察到的振动频率来获得包括分子局部结构和环境在内的原子图像。CH和OH拉伸区的高分辨红外光谱比较复杂；有许多光谱特征，没有一个简单的理论能使人们从这些特征的相对位置和强度中获得洞察力。该项目的目的是为实验人员提供从高分辨率光谱中提取结构和环境信息所需的理论工具。设计药物和预测燃烧反应的结果取决于化学家确定各种化学物质的相对稳定性和了解环境如何影响这些稳定性的能力。这个项目更广泛的影响包括生成开源计算机软件，使科学家能够测量和理解这些稳定性，并为该研究领域的学生提供一个培训基地。

In this project, funded by the Chemical Structure, Dynamics and Mechanisms A of the Chemistry Division, Professor Edwin Sibert is extending current theoretical models of stretching and bending vibrations of molecules. In general, the frequencies of vibrations provide insights into the arrangements of the atoms that make up a molecule. The model being developed by Sibert allows experimentalists to gain additional information so that they can use the frequencies of the vibrations observed in the laboratory to obtain an atomistic picture that includes the molecule's local structure and environment. High resolution infrared spectra of the CH and OH stretch regions are complex; there are many spectral features, and no simple theory enables one to extract insights from the relative positions and intensities of these features. The aim of this project is to provide experimentalists the theoretical tools required for extracting structural and environmental information from high resolution spectra. Designing drugs and predicting outcomes of combustion reactions depend on chemists' ability to determine the relative stabilities of various chemical species and understand how environment affects those stabilities. The broader impact of this project includes generating open source computer software to enable scientists to measure and understand these stabilities as well as to provide a training ground for students in this research area.