Interpreting Vibrational Spectra with Local Mode Model Hamiltonians

用局部模式模型哈密顿量解释振动谱

基本信息

批准号：
1566108
负责人：
Edwin Sibert
金额：
$ 45.02万
依托单位：
University of Wisconsin-Madison
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2016
资助国家：
美国
起止时间：
2016-09-01 至 2020-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1566108&HistoricalAwards=false
关键词：
Interpreting Vibrational Spectra Local Mode

项目摘要

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.

在这个由化学部化学结构、动力学和机理 A 资助的项目中，Edwin Sibert 教授正在扩展当前分子拉伸和弯曲振动的理论模型。一般来说，振动频率可以洞察构成分子的原子的排列。 Sibert 正在开发的模型允许实验人员获得额外的信息，以便他们可以利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 拉伸区域的高分辨率红外光谱很复杂；光谱特征有很多，没有任何简单的理论能够使人们从这些特征的相对位置和强度中提取见解。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并了解环境如何影响这些稳定性的能力。该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了解这些稳定性，并为该研究领域的学生提供训练场地。