Theoretical Studies of Vibrations and Dynamics of Unusual Molecules

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The Theoretical and Computational Chemistry Program in the Chemistry Division is supporting a research project at Emory University under the supervision of Professor Joel M. Bowman in which he is doing accurate calculations of the vibrational energies of unusual molecules, including open-shell complexes such as NeOH and NeCN, electronically excited complexes, and heavy-light-heavy reactive systems such as IHI and BrHI. Both dynamical and spectroscopic information is being obtained. %%% A new approach to understanding the forces which bind molecules and control their flexibility is now available through the computational evaluation of molecular potential energy surfaces and vibrational force fields. In this project, Prof. Bowman is applying this technique to study a number of simple molecules with unusual structural and dynamic characteristics.