Interpreting Vibrational Spectra with Local Mode Model Hamiltonians

University Of Wisconsin-Madison, Madison WI

Investigators

Abstract

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.