Dynamic Molecules: large amplitude motion and coupling of rotation, torsion/vibration, and electronic motion.

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I do basic research using quantum theory to calculate fundamental properties of molecules. I work with experimentalists who are trying to understand unusual results they obtain. Funding will allow me to engage students, both undergraduate and graduate, in this work and facilitate my ongoing collaboration with researchers in Japan. FLEXIBLE MOLECULES: Not all molecules are rigid objects. Indeed, the flexibility of bio-molecules is crucial to their function. Studying small flexible molecules is a main area of my research. Through theoretical calculations I seek to understand the dynamics of flexible molecules, how this flexibility interacts with rotational motion, and the consequences of this interaction. Recently the abstract mathematics of topology has been found to have a profound influence on essentially all internal properties of certain molecules. With an international team I am studying the effects of topological “monodromy” on molecules. One of the goals of my research program is to determine if the unusual effects of monodromy extend to bulk properties of matter, in particular to see if monodromy affects thermodynamic properties. Since even water is affected by monodromy at high enough temperature the consequences could be quite striking. For instance, the degree of expansion of the sun as it evolves into a red giant star depends not only on the presence of water in the solar atmosphere but also on its thermodynamic properties. HYDROGEN MOLECULE: I also study excited states of molecular hydrogen (H2). Hydrogen is the most common and the "simplest" neutral molecule in the universe. Emission of light from hydrogen molecules is found from the space between stars, from the atmospheres of the outer planets, and also from the edge of fusion plasmas in tokamaks. Excited states of hydrogen are also important as a testbed for theoretical treatments of molecular dynamics. For hydrogen it is possible to do very precise theoretical calculations and compare these results with experiment. The comparison of the theoretical results with experimental results from my colleagues allows us to test the theory. It also allows us to understand the fundamental processes at work and how the interplay of these processes leads to the observed properties and behaviour.