Exploring electronic response properties of molecules and extended systems using theoretical methods

In this project funded by the Chemical Structure, Dynamics, and Mechanisms Program of the Division of Chemistry, Professor Jochen Autschbach of the University at Buffalo, State University of New York, and his research team are developing and applying theoretical models to describe how molecules interact with light. Professor Autschbach is investigating how molecules interact simultaneously with magnetic fields and electromagnetic radiation. This phenomenon occurs in a chemical measurement technique called nuclear magnetic resonance (NMR), which is related to magnetic resonance imaging (MRI) used in modern medicine. He is also studying how molecules and their mirror-image counterparts interact with light and how the environment around a molecule influences its interaction with light. Such properties are frequently measured in order to deduce information about the structures and functions of molecules, and theoretical support is needed to help establish these relationships. Professor Autschbach is making available the theoretical methods and software developed during this investigation to the larger community of scientists. This research project provides an in-depth training of graduate and undergraduate students as well as an opportunity for high school students to experience a summer internship. The graduate and undergraduate student experience is being enhanced by the collaborative nature of the project, because the project is being carried out in collaboration with experimentalists from a variety of fields, including materials science and catalysis Quantum-theoretical methods are being developed to understand how molecular structure and dynamics influence a variety of molecular optical and spectroscopic properties. Such properties are frequently measured in order to deduce information about the structures and functions of molecules, and theoretical support is needed to help establish these relationships. Specifically, the parameters being addressed in this project include determining the NMR response and the optical activity of molecules. The calculations focus on NMR relaxation phenomena and on the structural and electronic origins of natural electronic and vibrational optical activity. In addition, the influence of the chemical and physical environment on these molecular properties is being explored.