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The statically broadened vibronic line shape of a molecular solute in a liquid solution may be computed from a knowledge of the equilibrium structure of the fluid. By contrast, calculation of the contribution of solvent nuclear motions to this lineshape requires the use of semiclassical mechanics. Liquid‐state electronic spectra have previously been calculated with a semiclassical approach relating the line shape to fluctuations in the electronic energy gap as the fluid evolves classically on the ground‐state potential surface. We propose an alternative formulation that incorporates dynamics on both the ground‐state and excited‐state surfaces. While more computationally intensive, this approach lends itself readily to parallel computation. Line shapes using both methods are computed for a Lennard‐Jones solute in a Lennard–Jones solvent, for which the depth of the potential well characterizing solute–solvent interactions changes with electronic state.

Geochemical monitoring is an essential component of a suite of monitoring technologies designed to evaluate CO 2 mass balance and detect possible loss of containment at the FutureGen 2.0 geologic sequestration site near Jacksonville, IL. This presentation gives an overview of the potential geochemical approaches and tracer technologies that were considered, and describes the evaluation process by which the most cost-effective and robust of these were selected for implementation.