Interpreting Vibrational Spectra with Local Mode Model Hamiltonians

在这个由化学系化学结构、动力学和机制A资助的项目中，Edwin Sibert教授正在扩展分子拉伸和弯曲振动的现有理论模型。一般来说，振动的频率提供了对组成分子的原子的排列的洞察。西伯特正在开发的模型允许实验者获得额外的信息，这样他们就可以使用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的原子图。CH和OH拉伸区的高分辨率红外光谱是复杂的；有许多光谱特征，没有简单的理论能够从这些特征的相对位置和强度中提取洞察力。该项目的目的是为实验者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种的相对稳定性和了解环境如何影响这些稳定性的能力。该项目的更广泛影响包括开发开源计算机软件，使科学家能够测量和了解这些稳定性，并为这一研究领域的学生提供培训基础。

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.