Vibrational Spectroscopy and Relaxation in Liquids and Aqueous Solutions

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James Skinner of the University of Wisconsin - Madison is supported by a grant from the Theoretical and Computational Chemistry program for research involving the development of a general methodology for calculating vibrational line shapes and spectral diffusion of solutes in liquids. The methods are being applied to the test case of azide ion in water and, also, to concentrated urea solutions. A second project involves the calculation of infrared and Raman spectra of neat water and isotopic water mixtures. Other research is exploring the use of quantum correction factors in vibrational spectroscopy and vibrational energy relaxation in polyatomic liquids. The work is expected to have a broader impact on fields such as oceanography, atmospheric science and molecular biology.